Graham Perdue Professor

Contact Info

Office:
505 CA
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Research Interests:

The Center for Computational Chemistry (previously known as the Center for Computational Quantum Chemistry) at the University of Georgia seeks to develop theoretical and computational methods through mathematical models for describing and understanding the movement and function of electrons in molecules and to apply the theoretical methods to significant problems of broad chemical interest.

Some of the theoectical methods under development include the multiconfiguration self-consistent-field (MCSCF), configuration interaction, coupled-cluster and Brueckner methods, and associated analytic gradient techniques. Additional theoretical work involves density-function theory, the evaluation of electron repulsion integrals, and the devlopment of methods with explicit dependence interelectronic coordinates.

Currently applications to several areas of chemistry are of special concern:

  • the potential energy hypersurfaces that govern elementary gas phase chemical reactions, including systems pertinent to combustion
  • fundamental problems in physical organic chemistry involving, for example, carbenes and other biradical species and systems such as the [n] paracyclophanes and [10] annulene
  • organosilicon chemistry, specifically the prediction and understanding of the properties of silicon analogs of both common and unknown hydrocarbon compounds
  • hydrogen bonding in systems as complicated as the adenosine-thymidene nucleoside pair
  • the study of molecular and ion clusters pertinent to atmospheric chemistry
  • metal-metal bonds in organometallic chemistry
  • the systematic examination of molecular electron affinities
  • quantum mechanical modeling of chemical vapor deposition (CVD) for systems such as gallium nitride.

The Center for Computational Chemistry is known "for the development of computational quantum chemistry into a reliable quantitative field of chemistry and for prolific exemplary calculations of broad chemical interest" (American Chemical Society citation, 1979). The more theoretical thrust of this research has been directed at one of the most challenging problems in molecular quantum mechanics, the problem of electron correlation in molecules.

Selected Publications:

Wiens, A. E., Copan, A. V., Rossomme, E. C., Aroeira, G. J. R., Bernstein, O. M., Agarwal, J., & Schaefer, H. F. (2018). Reinterpreting the infrared spectrum of H + HCN: Methylene amidogen radical and its coproducts.. J Chem Phys, 148(1), 014305. doi:10.1063/1.5004984

Sun, Z., Moore, K. B., Hill, J. G., Peterson, K. A., Schaefer, H. F., & Hoffmann, R. (2018). Alkali-Metal Trihalides: M+X3-Ion Pair or MX-X2Complex?. J Phys Chem B. doi:10.1021/acs.jpcb.7b10005

Hickox, H. P., Wang, Y., Luedecke, K. M., Xie, Y., Wei, P., Carrillo, D., . . . Robinson, G. H. (2017). 1,3,2-Diazaborole-derived carbene complexes of boron.. Dalton Trans, 47(1), 41-44. doi:10.1039/c7dt04079b

Jiang, H., Sun, T. -Y., Wang, X., Xie, Y., Zhang, X., Wu, Y. -D., & Schaefer, H. F. (2017). A Twist of the Twist Mechanism, 2-Iodoxybenzoic Acid (IBX)-Mediated Oxidation of Alcohol Revisited: Theory and Experiment.. Org Lett, 19(24), 6502-6505. doi:10.1021/acs.orglett.7b03167

Tang, M., Chen, X. -R., Sun, Z., Xie, Y., & Schaefer, H. F. (2017). The Hydrogen Abstraction Reaction H 2 S + OH → H 2 O + SH: Convergent Quantum Mechanical Predictions. The Journal of Physical Chemistry A. doi:10.1021/acs.jpca.7b09563

Rong, D., Gong, S., Wang, C., Luo, Q., Li, Q. -S., Xie, Y., . . . Schaefer, H. F. (2017). Binuclear Cyclopentadienylmetal Methylene Sulfur Dioxide Complexes of Rhodium and Iridium Related to a Photochromic Metal Dithionite Complex.. Inorg Chem, 56(23), 14486-14493. doi:10.1021/acs.inorgchem.7b02064

Galabov, B., Nikolova, V., Cheshmedzhieva, D., Hadjieva, B., & Schaefer, H. F. (2018). Hyperconjugative effects in π-hydrogen bonding: Theory and experiment.. J Comput Chem, 39(10), 527-534. doi:10.1002/jcc.25088

Wang, Y., Hickox, H. P., Xie, Y., Wei, P., Schaefer, H. F., & Robinson, G. H. (2017). Facile Conversion of Bis-Silylene to Cyclic Silylene Isomers: Unexpected C–N and C–H Bond Cleavage. Journal of the American Chemical Society. doi:10.1021/jacs.7b10325

Sun, Z., Moore, K. B., & Schaefer, H. F. (2017). Communication: The Al + CO 2  → AlO + CO reaction: Experiment vs. theory. The Journal of Chemical Physics, 147(17), 171101. doi:10.1063/1.5007874

Li, J., Li, G., Xie, Y., King, R. B., & Schaefer, H. F. (2017). Enhanced Relative Stability of Metallabenzenes versus Metallocenes upon Ring Perfluorination: Nickel, Palladium, and Platinum Systems. European Journal of Inorganic Chemistry, 2017(40), 4714-4721. doi:10.1002/ejic.201700810

Moore, K. B., Sadeghian, K., Sherrill, C. D., Ochsenfeld, C., & Schaefer, H. F. (2017). C–H···O Hydrogen Bonding. The Prototypical Methane-Formaldehyde System: A Critical Assessment. Journal of Chemical Theory and Computation. doi:10.1021/acs.jctc.7b00753

Estep, M. L., Morgan, W. J., Winkles, A. T., Abbott, A. S., Villegas-Escobar, N., Mullinax, J. W., . . . Schaefer, H. F. (2017). Radicals derived from acetaldehyde and vinyl alcohol. Phys. Chem. Chem. Phys., 19(40), 27275-27287. doi:10.1039/C7CP04671E

Murphy, K. V., III, S. H. F., & Agarwal, J. (2017). Phosgene at the complete basis set limit of CCSDT(Q): Molecular structure and rovibrational analysis. CHEMICAL PHYSICS LETTERS, 683, 12-17. doi:10.1016/j.cplett.2017.03.028

Estep, M. L., & Schaefer, H. F. (2017). Correction: The methylsulfinyl radical CH 3 SO examined. Phys. Chem. Chem. Phys., 19(35), 24369. doi:10.1039/C7CP90197F

Li, L., Lei, M., Xie, Y., Schaefer, H. F., Chen, B., & Hoffmann, R. (2017). Stabilizing a different cyclooctatetraene stereoisomer. Proceedings of the National Academy of Sciences, 114(37), 9803-9808. doi:10.1073/pnas.1709586114

Maradzike, E., Gidofalvi, G., Turney, J. M., Schaefer, H. F., & DePrince, A. E. (2017). Analytic Energy Gradients for Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Theory. Journal of Chemical Theory and Computation, 13(9), 4113-4122. doi:10.1021/acs.jctc.7b00366

Pandey, S. K., Manogaran, D., Manogaran, S., & Schaefer, H. F. (2017). Quantification of Hydrogen Bond Strength Based on Interaction Coordinates: A New Approach. The Journal of Physical Chemistry A, 121(32), 6090-6103. doi:10.1021/acs.jpca.7b04752

Li, J., Li, G., Xie, Y., King, R. B., & III, S. H. F. (2017). Structures of dimetallocenes M-2(C5H5)(2) (M = Zn, Cu, Ni, Co, Fe) and their perfluorinated derivatives. NEW JOURNAL OF CHEMISTRY, 41(13), 5924-5933. doi:10.1039/c7nj01105a

Gao, A., Li, G., Peng, B., Xie, Y., & Schaefer, H. F. (2017). The water dimer reaction OH + (H 2 O) 2  → (H 2 O)–OH + H 2 O. Phys. Chem. Chem. Phys., 19(28), 18279-18287. doi:10.1039/C7CP03233A

Launder, A. M., Turney, J. M., Agarwal, J., & III, S. H. F. (2017). Ethylperoxy radical: approaching spectroscopic accuracy via coupled-cluster theory. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19(24), 15715-15723. doi:10.1039/c7cp02795h

Parrish, R. M., Burns, L. A., Smith, D. G. A., Simmonett, A. C., III, D. A. E., Hohenstein, E. G., . . . Sherrill, C. D. (2017). PSI4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13(7), 3185-3197. doi:10.1021/acs.jctc.7b00174

Zhang, Z., Feng, X., Chen, Q., He, M., Xie, Y., King, R. B., & III, S. H. F. (2017). Metal-metal bonding in biscycloheptatrienyl dimetal compounds of the second-row transition metals. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 117(12). doi:10.1002/qua.25374

III, M. K. B., Turney, J. M., & III, S. H. F. (2017). The fate of the tert-butyl radical in low-temperature autoignition reactions. JOURNAL OF CHEMICAL PHYSICS, 146(19). doi:10.1063/1.4983128

Wang, Y., Hickox, H. P., Xie, Y., Wei, P., Blair, S. A., Johnson, M. K., . . . Robinson, G. H. (2017). A Stable Anionic Dithiolene Radical. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139(20), 6859-6862. doi:10.1021/jacs.7b03794

Rivera-Arrieta, H. I., Turney, J. M., & III, S. H. F. (2017). Structural Distortions Accompanying Noncovalent Interactions: Methane-Water, the Simplest C-H Hydrogen Bond. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13(3), 1478-1485. doi:10.1021/acs.jctc.6b01008

Sun, Z., Launder, A. M., & III, S. H. F. (2017). Prediction and Characterization of Alkaline-Earth (M = Be, Mg, Ca, Sr, and Ba) Metallacyclopentadienes and Relevant Derivatives. CHEMISTRYSELECT, 2(4), 1442-1453. doi:10.1002/slct.201601911

Murphy, K. V., Morgan, W. J., Sun, Z., III, S. H. F., & Agarwal, J. (2017). Thioformaldehyde S-Sulfide, Sulfur Analogue of the Criegee Intermediate: Structures, Energetics, and Rovibrational Analysis. JOURNAL OF PHYSICAL CHEMISTRY A, 121(5), 998-1006. doi:10.1021/acs.jpca.6b12473

Galabov, B., Koleva, G., & Schaefer, H. F. (2017). Positional selectivity in the interaction of toluene with nitronium ion. Molecular Physics, 115(21-22), 2782-2788. doi:10.1080/00268976.2017.1318225

Hollman, D. S., Schaefer, H. F., & Valeev, E. F. (2017). Fast construction of the exchange operator in an atom-centred basis with concentric atomic density fitting. Molecular Physics, 115(17-18), 2065-2076. doi:10.1080/00268976.2017.1346312

Castro, E., Avila, G., Manzhos, S., Agarwal, J., Schaefer, H. F., & Carrington, T. (2017). Applying a Smolyak collocation method to Cl 2 CO. Molecular Physics, 115(15-16), 1775-1785. doi:10.1080/00268976.2016.1271153

Gao, A., Li, G., Peng, B., Xie, Y., & Schaefer, H. F. (2016). The Symmetric Exchange Reaction OH + H2O -> H2O + OH: Convergent Quantum Mechanical Predictions. JOURNAL OF PHYSICAL CHEMISTRY A, 120(51), 10223-10230. doi:10.1021/acs.jpca.6b10008

Franke, P. R., Tabor, D. P., Moradi, C. P., Douberly, G. E., Agarwal, J., III, S. H. F., & III, S. E. L. (2016). Infrared laser spectroscopy of the n-propyl and i-propyl radicals: Stretch-bend Fermi coupling in the alkyl CH stretch region. JOURNAL OF CHEMICAL PHYSICS, 145(22). doi:10.1063/1.4971239

Jin, T., He, D., Li, W., III, S. C. J., Pantovich, S. A., Majetich, G. F., . . . Li, G. (2016). CO2 reduction with Re(I)-NHC compounds: driving selective catalysis with a silicon nanowire photoelectrode. CHEMICAL COMMUNICATIONS, 52(99), 14258-14261. doi:10.1039/c6cc08240h

Hoobler, P. R., Turney, J. M., & Schaefer, H. F. (2016). Investigating the ground-state rotamers of n-propylperoxy radical. JOURNAL OF CHEMICAL PHYSICS, 145(17). doi:10.1063/1.4966264

Ray, A. W., Agarwal, J., Shen, B. B., III, S. H. F., & Continetti, R. E. (2016). Energetics and transition-state dynamics of the F + HOCH3 -> HF + OCH3 reaction. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18(44), 30612-30621. doi:10.1039/c6cp06409d

Li, H., Feng, H., Xie, Y., & III, S. H. F. (2016). The Recently Synthesized Dimagnesiabutadiene and the Analogous Dimetalla-Beryllium, -Calcium, -Strontium, and -Barium Compounds. CHEMISTRY-A EUROPEAN JOURNAL, 22(42), 15019-15026. doi:10.1002/chem.201603355

Wang, X., Sokolov, A. Y., Turney, J. M., & Schaefer, H. F. (2016). Spin-Adapted Formulation and Implementation of Density Cumulant Functional Theory with Density-Fitting Approximation: Application to Transition Metal Compounds. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12(10), 4833-4842. doi:10.1021/acs.jctc.6b00589

III, S. C. J., Vandezande, J. E., Majetich, G. F., III, S. H. F., & Agarwal, J. (2016). Mn-NHC Electrocatalysts: Increasing pi Acidity Lowers the Reduction Potential and Increases the Turnover Frequency for CO2 Reduction. INORGANIC CHEMISTRY, 55(19), 9509-9512. doi:10.1021/acs.inorgchem.6b01657

Estep, M. L., & III, S. H. F. (2016). The methylsulfinyl radical CH3SO examined. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18(32), 22293-22299. doi:10.1039/c6cp04505g

Wang, X., Agarwal, J., & III, S. H. F. (2016). Characterizing a nonclassical carbene with coupled cluster methods: cyclobutylidene. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18(35), 24560-24568. doi:10.1039/c6cp03513b

Hickox, H. P., Wang, Y., Xie, Y., Wei, P., III, S. H. F., & Robinson, G. H. (2016). Push-Pull Stabilization of Parent Monochlorosilylenes. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138(31), 9799-9802. doi:10.1021/jacs.6b06726

Galabov, B., Nalbantova, D., Schleyer, P. V. R., & III, S. H. F. (2016). Electrophilic Aromatic Substitution: New Insights into an Old Class of Reactions. ACCOUNTS OF CHEMICAL RESEARCH, 49(6), 1191-1199. doi:10.1021/acs.accounts.6b00120

Allinger, N. L., Lii, J. -H., & III, S. H. F. (2016). Molecular Mechanics (MM4) Studies on Unusually Long Carbon-Carbon Bond Distances in Hydrocarbons. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12(6), 2774-2778. doi:10.1021/acs.jctc.5b00926

Pandey, S. K., Manogaran, D., Manogaran, S., & III, S. H. F. (2016). Quantification of Aromaticity Based on Interaction Coordinates: A New Proposal. JOURNAL OF PHYSICAL CHEMISTRY A, 120(18), 2894-2901. doi:10.1021/acs.jpca.6b00240

Horny, L., Quack, M., III, S. H. F., & Willeke, M. (2016). Chlorine peroxide (Cl2O2) and its isomers: structures, spectroscopy, formation and thermochemistry. MOLECULAR PHYSICS, 114(7-8), 1135-1147. doi:10.1080/00268976.2016.1143984

Akin, S. T., Ard, S. G., Dye, B. E., Schaefer, H. F., & Duncan, M. A. (2016). Photodissociation of Cerium Oxide Nanocluster Cations. JOURNAL OF PHYSICAL CHEMISTRY A, 120(15), 2313-2319. doi:10.1021/acs.jpca.6b02052

Liu, Y., Wang, X., Liu, Y., Zhong, R., Xie, Y., & III, S. H. F. (2016). 1,1-Dilithioethylene: Toward Spectroscopic Identification of the Definitive Singlet Ground Electronic State of a Peculiar Structure. CHEMPHYSCHEM, 17(11), 1623-1629. doi:10.1002/cphc.201600051

Li, G., Xie, Y., & III, S. H. F. (2016). From gas-phase to liquid water chemical reactions: The F + (H2O)(n), n=1-4 systems. CHEMICAL PHYSICS LETTERS, 648. doi:10.1016/j.cplett.2016.01.014

III, S. C. J., Machan, C. W., Vandezande, J. E., Jin, T., Majetich, G. F., III, S. H. F., . . . Agarwal, J. (2016). Re(I) NHC Complexes for Electrocatalytic Conversion of CO2. INORGANIC CHEMISTRY, 55(6), 3136-3144. doi:10.1021/acs.inorgchem.6b00079

Sun, T. -Y., Wang, X., Geng, H., Xie, Y., Wu, Y. -D., Zhang, X., & III, S. H. F. (2016). Why does Togni's reagent I exist in the high-energy hypervalent iodine form? Re-evaluation of benziodoxole based hypervalent iodine reagents. CHEMICAL COMMUNICATIONS, 52(31), 5371-5374. doi:10.1039/c6cc00384b

Lee, S. J. R., Mullinax, J. W., & III, S. H. F. (2016). Intermolecular interactions and proton transfer in the hydrogen halide-superoxide anion complexes. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18(8), 6201-6208. doi:10.1039/c5cp05878c

Wannere, C. S., Schleyer, P. V. R., & III, S. H. F. (2016). The Design of "Neutral" Carbanions with Intramolecular Charge Compensation. JOURNAL OF ORGANIC CHEMISTRY, 81(5), 1885-1898. doi:10.1021/acs.joc.5b02695

Anand, M., Sunoj, R. B., & III, S. H. F. (2016). Palladium-Silver Cooperativity in an Aryl Amination Reaction through C-H Functionalization. ACS CATALYSIS, 6(2), 696-708. doi:10.1021/acscatal.5b02639

Wang, H., Qiu, Y., & III, S. H. F. (2016). Pathways for the OH + Br-2 -> HOBr plus Br and HOBr plus Br -> HBr plus BrO Reactions. JOURNAL OF PHYSICAL CHEMISTRY A, 120(5), 805-816. doi:10.1021/acs.jpca.5b11524

Qiu, Y., Wu, C. -H., III, S. H. F., Allen, W. D., & Agarwal, J. (2016). sigma Bond activation through tunneling: formation of the boron hydride cations BHn+ (n=2, 4, 6). PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18(5), 4063-4070. doi:10.1039/c5cp05505a

Li, H., Feng, H., Sun, W., Fan, Q., King, R. B., III, S. H. F., & Liu, Y. (2016). Reductive coupling of carbon monoxide to glycolaldehyde and hydroxypyruvaldehyde polyanions in binuclear cyclopentadienyl lanthanum and lutetium derivatives: analogies to cyclooctatetraene thorium chemistry. THEORETICAL CHEMISTRY ACCOUNTS, 135(1). doi:10.1007/s00214-015-1797-1

Lii, J. -H., Allinger, N. L., Hu, C. -H., & III, S. H. F. (2016). Catenanes: A Molecular Mechanics Analysis of the (C13H26)(2) Structure 13-13 D2. JOURNAL OF COMPUTATIONAL CHEMISTRY, 37(1), 124-129. doi:10.1002/jcc.24193

Bundhun, A., Momeni, M. R., Shakib, F. A., Ramasami, P., Gaspar, P. P., & III, S. H. F. (2016). Toward unsaturated stannylenes Y(2)Z=Sn: and related compounds with triplet electronic ground states. RSC ADVANCES, 6(59), 53749-53759. doi:10.1039/c6ra00492j

Wang, Y., Hickox, H. P., Xie, Y., Wei, P., Cui, D., Walter, M. R., . . . Robinson, G. H. (2016). Protonation of carbene-stabilized diphosphorus: complexation of HP2+. CHEMICAL COMMUNICATIONS, 52(33), 5746-5748. doi:10.1039/c6cc01759b

Fan, Q., Feng, H., Sun, W., Li, H., Xie, Y., King, R. B., & III, S. H. F. (2016). Ligand conformations and spin states in open metallocenes of the first row transition metals having U-shaped 2,4-dimethylpentadienyl ligands. NEW JOURNAL OF CHEMISTRY, 40(10), 8511-8521. doi:10.1039/c6nj00379f

Liu, Y., Liu, Y., Zhong, R., Peng, B., & III, S. H. F. (2016). Effects of heavy metal ions on N-nitrosodimethylamine (NDMA) formation. RSC ADVANCES, 6(74), 70474-70479. doi:10.1039/c6ra11481d

Chen, X., Yuan, L., Leng, X., Jin, R., Du, Q., Feng, H., . . . Schaefer, H. F. (2016). Effect of metal complexation on the equilibrium between methylphosphepine and methylphosphanorcaradiene and their benzo analogues. NEW JOURNAL OF CHEMISTRY, 40(9), 7804-7813. doi:10.1039/c6nj01481j

Jin, R., Chen, X., Du, Q., Feng, H., Xie, Y., King, R. B., & Schaefer, H. F. (2016). Binuclear iron carbonyl complexes of thialene. RSC ADVANCES, 6(86), 82661-82668. doi:10.1039/c6ra14458f

Wang, Y., Xie, Y., Wei, P., Schaefer, H. F. I. I. I., & Robinson, G. H. (2016). Abnormal Carbene–Silicon Halide Complexes,Y. Wang, Y. Xie, P. Wei, H. F. Schaefer, III and G. H. Robinson, Dalton Trans., 2016, 45, 5941–5944.. Dalton Transactions, 5941-5944.

Launder, A. M., Agarwal, J., & III, S. H. F. (2015). Exploring mechanisms of a tropospheric archetype: CH3O2 + NO. JOURNAL OF CHEMICAL PHYSICS, 143(23). doi:10.1063/1.4937381

Schaefer, H. F. (2015). Synergistic Relationships between Computational Chemistry and Experiment. In International Chemical Congress of Pacific Basin Societies. Honolulu, Hawaii.

Wang, H., Li, G., Li, Q. -S., Xie, Y., & III, S. H. F. (2016). I + (H2O)(2) -> HI + (H2O)OH Forward and Reverse Reactions. CCSD(T) Studies Including Spin-Orbit Coupling. JOURNAL OF PHYSICAL CHEMISTRY B, 120(8), 1743-1748. doi:10.1021/acs.jpcb.5b09253

Wang, Y., Xie, Y., Wei, P., III, S. H. F., & Robinson, G. H. (2016). Abnormal carbene-silicon halide complexes. DALTON TRANSACTIONS, 45(14), 5941-5944. doi:10.1039/c5dt03894d

II, T. W. E., Agarwal, J., & III, S. H. F. (2015). Structures, Bonding, and Energetics of Potential Triatomic Circumstellar Molecules Containing Group 15 and 16 Elements. JOURNAL OF PHYSICAL CHEMISTRY A, 119(48), 11693-11700. doi:10.1021/acs.jpca.5b09936

Koleva, G., Galabov, B., Hadjieva, B., III, S. H. F., & Schleyer, P. V. R. (2015). An Experimentally Established Key Intermediate in Benzene Nitration with Mixed Acid. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 54(47), 14123-14127. doi:10.1002/anie.201506959

Machan, C. W., Stanton, C. J., Vandezande, J. E., Majetich, G. F., III, S. H. F., Kubiak, C. P., & Agarwal, J. (2015). Electrocatalytic Reduction of Carbon Dioxide by Mn(CN)(2,2 '-bipyridine)(CO)(3): CN Coordination Alters Mechanism. INORGANIC CHEMISTRY, 54(17), 8849-8856. doi:10.1021/acs.inorgchem.5b01715

Li, H., Li, D., Zeng, X., Liu, K., Beckers, H., III, S. H. F., . . . McMahon, R. J. (2015). Toward Understanding the Decomposition of Carbonyl Diazide (N-3)(2)C=O and Formation of Diazirinone cycl-N2CO: Experiment and Computations. JOURNAL OF PHYSICAL CHEMISTRY A, 119(33), 8903-8911. doi:10.1021/acs.jpca.5b04586

Vogt-Geisse, S., Wu, J. I. -C., Schleyer, P. V. R., & III, S. H. F. (2015). Bonding, aromaticity, and planar tetracoordinated carbon in Si2CH2 and Ge2CH2. JOURNAL OF MOLECULAR MODELING, 21(8). doi:10.1007/s00894-015-2736-8

Li, G., Li, Q. -S., Xie, Y., & III, S. H. F. (2015). From Gas-Phase to Liquid-Water Chemical Reactions: The Fluorine Atom Plus Water Trimer System. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 54(38), 11223-11226. doi:10.1002/anie.201505075

Wang, H., Wang, H., King, R. B., & III, S. H. F. (2016). Bis(azulene) "Submarine" Metal Dimer Sandwich Compounds (C10H8)(2)M-2 (M = Ti, V, Cr, Mn, Fe, Co, Ni): Parallel and Opposed Orientations. JOURNAL OF COMPUTATIONAL CHEMISTRY, 37(2), 250-260. doi:10.1002/jcc.24013

Wang, H., Qiu, Y., Czako, G., & III, S. H. F. (2015). Pathways for the OH + Cl-2 -> HOCl plus Cl and HOCl plus Cl -> HCl plus ClO Reactions. JOURNAL OF PHYSICAL CHEMISTRY A, 119(28), 7802-7809. doi:10.1021/acs.jpca.5b01273

Copan, A. V., III, S. H. F., & Agarwal, J. (2015). Examining the ground and first excited states of methyl peroxy radical with high-level coupled-cluster theory. MOLECULAR PHYSICS, 113(19-20), 2992-2998. doi:10.1080/00268976.2015.1063729

Wang, Y., Chen, M., Xie, Y., Wei, P., III, S. H. F., & Robinson, G. H. (2015). Stabilization of Silicon-Carbon Mixed Oxides. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 137(26), 8396-8399. doi:10.1021/jacs.5b05202

Anand, M., Fernandez, I., III, S. H. F., & Wu, J. I. -C. (2016). Hydrogen Bond-Aromaticity Cooperativity in Self-Assembling 4-Pyridone Chains. JOURNAL OF COMPUTATIONAL CHEMISTRY, 37(1), 59-63. doi:10.1002/jcc.23976

Moradi, C. P., Broderick, B. M., Agarwal, J., Schaefer, H. F., & Douberly, G. E. (2015). Vibrational-Torsional Coupling Revealed in the Infrared Spectrum of He-Solvated n-Propyl Radical. In 70th International Symposium on Molecular Spectroscopy.. Champaign-Urbana, IL: University of Illinois.

Hou, K., Qi, M., Liu, J., Bao, X., & III, S. H. F. (2015). Mechanistic Investigations of the AuCl3-Catalyzed Nitrene Insertion into an Aromatic C-H Bond of Mesitylene. JOURNAL OF ORGANIC CHEMISTRY, 80(11), 5795-5803. doi:10.1021/acs.joc.5b00764

Li, G., Wang, H., Li, Q. -S., Xie, Y., & III, S. H. F. (2016). The Reaction between Bromine and the Water Dimer and the Highly Exothermic Reverse Reaction. JOURNAL OF COMPUTATIONAL CHEMISTRY, 37(2), 177-182. doi:10.1002/jcc.23951

Hickox, H. P., Wang, Y., Xie, Y., Chen, M., Wei, P., III, S. H. F., & Robinson, G. H. (2015). Transition-Metal-Mediated Cleavage of a Si=Si Double Bond. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 54(35), 10267-10270. doi:10.1002/anie.201503069

Wang, Y., Chen, M., Xie, Y., Wei, P., III, S. H. F., Schleyer, P. V. R., & Robinson, G. H. (2015). Stabilization of elusive silicon oxides. NATURE CHEMISTRY, 7(6), 509-513. doi:10.1038/NCHEM.2234

Zeng, Y., Yu, Y., Feng, H., King, R. B., & III, S. H. F. (2015). Nickelacyclopentadienylchromium Tricarbonyl Unit as a Bulky Pseudohalogen in Cyclopentadienylchromium Complexes Leading to Low-Energy High-Spin Structures. INORGANIC CHEMISTRY, 54(11), 5309-5315. doi:10.1021/acs.inorgchem.5b00362

Agarwal, J., Shaw, T. W., III, S. H. F., & Bocarsly, A. B. (2015). Design of a Catalytic Active Site for Electrochemical CO2 Reduction with Mn(I)-Tricarbonyl Species. INORGANIC CHEMISTRY, 54(11), 5285-5294. doi:10.1021/acs.inorgchem.5b00233

Mullinax, J. W., Sokolov, A. Y., & III, S. H. F. (2015). Can Density Cumulant Functional Theory Describe Static Correlation Effects?. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11(6), 2487-2495. doi:10.1021/acs.jctc.5b00346

Ou, Z., Liu, Z., Deng, Z., Xie, Y., III, S. H. F., & King, R. B. (2015). New Titanium Carbonyls: Ti-2(CO)(10), Ti-2(CO)(11), and Ti-2(CO)(12). JOURNAL OF PHYSICAL CHEMISTRY A, 119(21), 5224-5232. doi:10.1021/jp5098926

Hollman, D. S., Schaefer, H. F., & Valeev, E. F. (2015). A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions. JOURNAL OF CHEMICAL PHYSICS, 142(15). doi:10.1063/1.4917519

Sun, Z., III, S. H. F., Xie, Y., Liu, Y., & Zhong, R. (2015). Prototypical metal-oxo bonds: the reactions of Cr(PF3)(6), Fe(PF3)(5), and Ni(PF3)(4) with oxygen. THEORETICAL CHEMISTRY ACCOUNTS, 134(4). doi:10.1007/s00214-015-1643-5

Feng, H., Randall, K. R., & III, S. H. F. (2015). Reaction of a Fluorine Atom with Methanol: Potential Energy Surface Considerations. JOURNAL OF PHYSICAL CHEMISTRY A, 119(9), 1636-1641. doi:10.1021/jp508189d

Schaefer, H. F. (2015). International Symposium on Recent Advances in Chemistry. In International Symposium on Recent Advances in Chemistry. Shillong. India.

Wang, F., Zhu, L., Zhou, Y., Bao, X., & III, S. H. F. (2015). Is Pd-II-Promoted sigma-Bond Metathesis Mechanism Operative for the Pd-PEPPSI Complex-Catalyzed Amination of Chlorobenzene with Aniline? Experiment and Theory. CHEMISTRY-A EUROPEAN JOURNAL, 21(10), 4153-4161. doi:10.1002/chem.201406109

Ding, H., Lu, Y., Xie, Y., Liu, H., & III, S. H. F. (2015). The Energy Difference between the Triply-Bridged and All-Terminal Structures of Co-4(CO)(12), Rh-4(CO)(12), and Ir-4(CO)(12): A Difficult Test for Conventional Density Functional Methods. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11(3), 940-949. doi:10.1021/ct501020h

Gong, S., Luo, Q., Dou, N., Chi, Q., Peng, B., Xie, Y., . . . III, S. H. F. (2015). Homoleptic Tetranuclear Rhodium Carbonyls: Comparison with Their Iridium Analogues. JOURNAL OF PHYSICAL CHEMISTRY A, 119(7), 1177-1189. doi:10.1021/jp511016v

Copan, A. V., Wiens, A. E., Nowara, E. M., III, S. H. F., & Agarwal, J. (2015). Peroxyacetyl radical: Electronic excitation energies, fundamental vibrational frequencies, and symmetry breaking in the first excited state. JOURNAL OF CHEMICAL PHYSICS, 142(5). doi:10.1063/1.4906490

Agarwal, J., III, S. C. J., Shaw, T. W., Vandezande, J. E., Majetich, G. F., Bocarsly, A. B., & III, S. H. F. (2015). Exploring the effect of axial ligand substitution (X = Br, NCS, CN) on the photodecomposition and electrochemical activity of [MnX(N-C)(CO)(3)] complexes. DALTON TRANSACTIONS, 44(5), 2122-2131. doi:10.1039/c4dt03079f

Li, C., Agarwal, J., Wu, C. -H., Allen, W. D., & III, S. H. F. (2015). Intricate Internal Rotation Surface and Fundamental Infrared Transitions of the n-Propyl Radical. JOURNAL OF PHYSICAL CHEMISTRY B, 119(3), 728-735. doi:10.1021/jp504764t

Zeng, X., Li, H., Sun, H., Beckers, H., Willner, H., & III, S. H. F. (2015). SN2P2: A Neutral Five-Membered Sulfur-Pnictogen(III) Ring. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 54(4), 1327-1330. doi:10.1002/anie.201409868

Shao, Y., Gan, Z., Epifanovsky, E., Gilbert, A. T. B., Wormit, M., Kussmann, J., . . . Head-Gordon, M. (2015). Advances in molecular quantum chemistry contained in the Q-Chem 4 program package. MOLECULAR PHYSICS, 113(2), 184-215. doi:10.1080/00268976.2014.952696

Gong, H., Luo, Q., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2015). Cyclization of Thiocarbonyl Groups in Binuclear Homoleptic Nickel Thiocarbonyls To Give Ligands Derived from Sulfur Analogues of Croconic and Rhodizonic Acids. INORGANIC CHEMISTRY, 54(1), 132-142. doi:10.1021/ic501924p

Gong, S., Luo, Q., Feng, X., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2015). Triple decker sandwiches and related compounds of the first row transition metals with cyclopentadienyl and hexafluorobenzene rings: remarkable effects of fluorine substitution. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17(31), 20100-20113. doi:10.1039/c5cp01648g

Jin, R., Chen, X., Du, Q., Feng, H., Xie, Y., King, R. B., & Schaefer, H. F. (2015). Theoretical studies on the desulfurization of benzothiophene (thianaphthene) and thienothiophene (thiophthene) by carbon-sulfur bond cleavage: binuclear iron carbonyl intermediates. NEW JOURNAL OF CHEMISTRY, 39(9), 7040-7045. doi:10.1039/c5nj01266j

Elliott, S. N., Turney, J. M., & Schaefer, H. F. (2015). The cis- and trans-formylperoxy radical: fundamental vibrational frequencies and relative energies of the (X)over-tilde (2)A '' and (A)over-tilde (2)A ' states. RSC ADVANCES, 5(130), 107254-107265. doi:10.1039/c5ra22177c

Schaefer, H. F. (2015). Paul von Rague Schleyer (1930-2014). NATURE, 517(7532), 22. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000347178400022&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Gong, S., Luo, Q., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2015). Major differences between trifluorophosphine and carbonyl ligands in binuclear cyclopentadienyliron complexes. NEW JOURNAL OF CHEMISTRY, 39(5), 3708-3718. doi:10.1039/c4nj02348j

Lu, W., Wang, C., Luo, Q., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2015). Carbonyl migration from phosphorus to the metal in binuclear phosphaketenyl metal carbonyl complexes to give bridging diphosphido complexes. NEW JOURNAL OF CHEMISTRY, 39(2), 1390-1403. doi:10.1039/c4nj01311e

Gao, X., Li, N., King, R. B., & III, S. H. F. (2015). Binuclear cyclopentadienylrhenium hydride chemistry: terminal versus bridging hydride and cyclopentadienyl ligands. JOURNAL OF MOLECULAR MODELING, 21(1). doi:10.1007/s00894-014-2546-4

Czako, G., Csaszar, A. G., & III, S. H. F. (2014). Surprising Quenching of the Spin-Orbit Interaction Significantly Diminishes H2O center dot center dot center dot X [X = F, Cl, Br, I] Dissociation Energies. JOURNAL OF PHYSICAL CHEMISTRY A, 118(51), 11956-11961. doi:10.1021/jp506287z

Zeng, Y., Feng, H., King, R. B., & III, S. H. F. (2014). Metallocene versus Metallabenzene Isomers of Nickel, Palladium, and Platinum. ORGANOMETALLICS, 33(24), 7193-7198. doi:10.1021/om500993z

Schaefer, H. (2014). Unknown Title. In Concepts from Mathematical Physics to Chemistry. Quintana Roo, Mexico.

Li, H., Feng, H., Sun, W., Fan, Q., King, R. B., & III, S. H. F. (2014). Modeling intermediates in carbon monoxide coupling reactions using cyclooctatetraene thorium derivatives. NEW JOURNAL OF CHEMISTRY, 38(12), 6031-6040. doi:10.1039/c4nj01052c

Schaefer, H. F. (2014). Third International Seminar in Chemistry: Innovation and Advances in Chemistry for the 21st Century Challenges. In Third International Seminar in Chemistry: Innovation and Advances in Chemistry for the 21st Century Challenges. Bandung, Indonesia: University of Padjadjaran.

Galabov, B., Koleva, G., Kong, J., III, S. H. F., & Schleyer, P. V. R. (2014). Addition-Elimination versus Direct Substitution Mechanisms for Arene Chlorination. EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, (31), 6918-6924. doi:10.1002/ejoc.201402765

Leavitt, C. M., III, M. K. B., Raston, P. L., Agarwal, J., Moody, G. H., Shirley, C. C., . . . Douberly, G. E. (2014). Liquid Hot NAGMA Cooled to 0.4 K: Benchmark Thermochemistry of a Gas-Phase Peptide. JOURNAL OF PHYSICAL CHEMISTRY A, 118(41), 9692-9700. doi:10.1021/jp5092653

Schaefer, H. (2014). Unknown Title. In Tenth International Congress of the World Association of Theoretical and Computational Chemists. Santiago, Chile.

Guo, Y., Hao, Y., Wang, H., Xie, Y., & III, S. H. F. (2014). Protonated Digermane, Distannane, and Diplumbane: Can They Be Made in the Laboratory?. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, (29), 5015-5020. doi:10.1002/ejic.201402510

Zeng, T., Wang, H., Lu, Y., Xie, Y., Wang, H., III, S. H. F., . . . Hoffmann, R. (2014). Tuning Spin-States of Carbynes and Silylynes: A Long Jump with One Leg. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136(38), 13388-13398. doi:10.1021/ja5073993

Vollmer, M. V., Machan, C. W., Clark, M. L., Antholine, W. E., Agarwal, J., III, S. H. F., . . . Walensky, J. R. (2015). Synthesis, Spectroscopy, and Electrochemistry of (alpha-Diimine)M(CO)(3)Br, M = Mn, Re, Complexes: Ligands Isoelectronic to Bipyridyl Show Differences in CO2 Reduction. ORGANOMETALLICS, 34(1), 3-12. doi:10.1021/om500838z

Zeng, Y., Feng, H., King, R. B., & III, S. H. F. (2014). Dinickelametallocenes: Sandwich Compounds of the First-Row Transition Metals (M = Fe, Co, Ni) with Two Pentahapto Planar Nickelacycle Ligands. ORGANOMETALLICS, 33(17), 4410-4416. doi:10.1021/om500574m

Wang, X., II, T. W. E., Agarwal, J., & III, S. H. F. (2014). Twisted Triplet Ethylene: Anharmonic Frequencies and Spectroscopic Parameters for C2H4, C2D4, and (C2H4)-C-13. JOURNAL OF PHYSICAL CHEMISTRY A, 118(35), 7560-7567. doi:10.1021/jp502282v

Sokolov, A. Y., III, S. H. F., & Kutzelnigg, W. (2014). Density cumulant functional theory from a unitary transformation: N-representability, three-particle correlation effects, and application to O-4(+). JOURNAL OF CHEMICAL PHYSICS, 141(7). doi:10.1063/1.4892946

Schaefer, H. F. (2014). Symposium on Physical Chemistry in the Twenty-First Century. In Symposium on Physical Chemistry in the Twenty-First Century.

Schaefer, H. F. (2014). Symposium in Memory of Professor Nicholas C. Handy. In Symposium in Memory of Professor Nicholas C. Handy, 248th National Meeting, American Chemical Society. San Francisco, California.

Mullinax, J. W., Sokolov, A. Y., & III, S. H. F. (2014). Conical Intersections and Low-Lying Electronic States of Tetrafluoroethylene. CHEMPHYSCHEM, 15(11), 2359-2366. doi:10.1002/cphc.201402073

Gong, X., Zhu, L., Yang, J., Gao, X., Li, Q. -S., Xie, Y., . . . III, S. H. F. (2014). From spiropentane to butterfly and tetrahedral structures in tetranuclear iron carbonyl carbide chemistry. NEW JOURNAL OF CHEMISTRY, 38(8), 3762-3769. doi:10.1039/c4nj00401a

Nikolova, V., Ilieva, S., Galabov, B., & III, S. H. F. (2014). Experimental Measurement and Theory of Substituent Effects in pi-Hydrogen Bonding: Complexes of Substituted Phenols with Benzene. JOURNAL OF ORGANIC CHEMISTRY, 79(15), 6823-6831. doi:10.1021/jo500732m

Chen, M., Wang, Y., Xie, Y., Wei, P., Jr, G. R. J., Schwartz, N. A., . . . Robinson, G. H. (2014). Dynamic Complexation of Copper(I) Chloride by Carbene-Stabilized Disilicon. CHEMISTRY-A EUROPEAN JOURNAL, 20(30), 9208-9211. doi:10.1002/chem.201403095

McKee, W. C., Agarwal, J., III, S. H. F., & Schleyer, P. V. R. (2014). Covalent Hypercoordination: Can Carbon Bind Five Methyl Ligands?. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 53(30), 7875-7878. doi:10.1002/anie.201403314

Schaefer, H. (2014). Unknown Title. In Biological and Inorganic Charge Transfer Dynamics. Ludwig – Maximilians University, Munich, Germany.

Galabov, B., Koleva, G., Simova, S., Hadjieva, B., III, S. H. F., & Schleyer, P. V. R. (2014). Arenium ions are not obligatory intermediates in electrophilic aromatic substitution. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 111(28), 10067-10072. doi:10.1073/pnas.1405065111

Li, H., Feng, H., Sun, W., Fan, Q., King, R. B., & III, S. H. F. (2014). First-Row Transition Metals in Binuclear Cyclopentadienylmetal Derivatives of Tetramethyleneethane: eta(3),eta(3) versus eta(4),eta(4) Ligand-Metal Bonding Related to Spin State and Metal-Metal Bonds. ORGANOMETALLICS, 33(13), 3489-3499. doi:10.1021/om5004072

Li, C., Agarwal, J., & III, S. H. F. (2014). The Remarkable [ReH9](2-) Dianion: Molecular Structure and Vibrational Frequencies. JOURNAL OF PHYSICAL CHEMISTRY B, 118(24), 6482-6490. doi:10.1021/jp412003s

Zhang, M., Hao, Y., Guo, Y., Xie, Y., & Schaefer, H. F. (2014). Anchoring the potential energy surface for the Br + H2O -> HBr plus OH reaction. THEORETICAL CHEMISTRY ACCOUNTS, 133(8). doi:10.1007/s00214-014-1513-6

Lu, Y., Wang, H., Xie, Y., Liu, H., & Schaefer, H. F. (2014). The Cyanate and 2-Phosphaethynolate Anion Congeners ECO- (E = N, P, As, Sb, Bi): Prelude to Experimental Characterization. INORGANIC CHEMISTRY, 53(12), 6252-6256. doi:10.1021/ic500780h

Mosley, J. D., Young, J. W., Agarwal, J., III, S. H. F., Schleyer, P. V. R., & Duncan, M. A. (2014). Structural Isomerization of the Gas-Phase 2-Norbornyl Cation Revealed with Infrared Spectroscopy and Computational Chemistry. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 53(23), 5888-5891. doi:10.1002/anie.201311326

Copan, A. V., Sokolov, A. Y., & III, S. H. F. (2014). Benchmark Study of Density Cumulant Functional Theory: Thermochemistry and Kinetics. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10(6), 2389-2398. doi:10.1021/ct5002895

Hu, P., Luo, Q., Li, Q. -S., Xie, Y., King, R. B., & Schaefer, H. F. (2014). Construction of the Tetrahedral Trifluorophosphine Platinum Cluster Pt-4(PF3)(8) from Smaller Building Blocks. INORGANIC CHEMISTRY, 53(10), 5300-5310. doi:10.1021/ic5005243

Li, C., Agarwal, J., Wu, C. H., Allen, W. D., & Schaefer, H. F. (2014). The Intricate Internal Rotation Surface and Fundamental Infrared Transitions of n-Propyl Radical. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Atlanta, GA.

Sun, Z., III, S. H. F., Xie, Y., Liu, Y., & Zhong, R. (2014). The Reactions of Cr(CO)(6), Fe(CO)(5), and Ni(CO)(4) with O-2 Yield Viable Oxo-Metal Carbonyls. JOURNAL OF COMPUTATIONAL CHEMISTRY, 35(13), 998-1009. doi:10.1002/jcc.23585

Simmonett, A. C., Pickard, F. C., III, S. H. F., & Brooks, B. R. (2014). An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald. JOURNAL OF CHEMICAL PHYSICS, 140(18). doi:10.1063/1.4873920

Agarwal, J., Shaw, T. W., III, S. C. J., Majetich, G. F., Bocarsly, A. B., & III, S. H. F. (2014). NHC-Containing Manganese(I) Electrocatalysts for the Two-Electron Reduction of CO2. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 53(20), 5152-5155. doi:10.1002/anie.201311099

Wu, P., Zeng, Y., Fan, Q., Feng, H., Xie, Y., King, R. B., & III, S. H. F. (2014). Flyover Compounds and Bridging Bent Benzene Derivatives as Intermediates in the Cobalt Carbonyl Cyclotrimerization of Alkynes. ORGANOMETALLICS, 33(9), 2352-2357. doi:10.1021/om500270s

Anand, M., Sunoj, R. B., & III, S. H. F. (2014). Non-innocent Additives in a Palladium(II)-Catalyzed C-H Bond Activation Reaction: Insights into Multimetallic Active Catalysts. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136(15), 5535-5538. doi:10.1021/ja412770h

Zeng, Y., Feng, H., Xie, Y., & III, S. H. F. (2014). Tuning Effects for Some Cyclic Aromatic Carbenes Bearing Remote Amino Groups. JOURNAL OF ORGANIC CHEMISTRY, 79(7), 2926-2933. doi:10.1021/jo402841h

Feng, X., Gu, J., Chen, Q., Lii, J. -H., Allinger, N. L., Xie, Y., & III, S. H. F. (2014). How Small Can a Catenane Be?. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10(4), 1511-1517. doi:10.1021/ct400926p

Li, G., Wang, H., Li, Q. -S., Xie, Y., & III, S. H. F. (2014). The exothermic HCl + OH.( H2O)reaction: Removal of the HCl plus OH barrier by a single water molecule. JOURNAL OF CHEMICAL PHYSICS, 140(12). doi:10.1063/1.4869518

Fan, Q., Feng, H., Sun, W., Xie, Y., Wu, C. -H., Allen, W. D., & III, S. H. F. (2014). The Li center dot center dot center dot HF van derWaals minimum and the barrier to the deep HF- Li potential well. MOLECULAR PHYSICS, 112(5-6), 770-773. doi:10.1080/00268976.2013.859312

Head-Gordon, M., Luethi, H. P., Gauss, J., III, S. H. F., & Stanton, J. F. (2014). Introduction to proceedings of Molecular Quantum Mechanics 2013: electron correlation: the many-body problem at the heart of chemistry. MOLECULAR PHYSICS, 112(5-6), 557-558. doi:10.1080/00268976.2014.881089

Gao, X., Zhang, X., Li, Q. -S., King, R. B., & III, S. H. F. (2014). A density functional theory study of paramagnetic cyclopentadienylcobalt(III) derivatives: fluoride versus cyanide. JOURNAL OF MOLECULAR MODELING, 20(3). doi:10.1007/s00894-014-2153-4

Schaefer, H. (2014). Unknown Title. In 258. “Peter Debye Award Symposium”, 247th National Meeting, American Chemical Society. Dallas, Texas.

Wang, H., Die, D., Wang, H., Xie, Y., King, R. B., & III, S. H. F. (2014). Molecular orbital interpretation of the metal-metal multiple bonding in coaxial dibenzene dimetal compounds of iron, manganese, and chromium. THEORETICAL CHEMISTRY ACCOUNTS, 133(4). doi:10.1007/s00214-014-1459-8

Hollman, D. S., Schaefer, H. F., & Valeev, E. F. (2014). Semi-exact concentric atomic density fitting: Reduced cost and increased accuracy compared to standard density fitting. JOURNAL OF CHEMICAL PHYSICS, 140(6). doi:10.1063/1.4864755

Schaefer, H. (2014). Unknown Title. In Fifty-Fourth Sanibel Symposium on Quantum Chemistry, Solid State Physics, and Quantum Biology. St. Simons Island, Georgia.

Gu, J., Xie, Y., & Schaefer, H. F. (2014). Benchmarking the Electron Affinity of Uracil. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10(2), 609-612. doi:10.1021/ct400958d

III, M. K. B., Migues, A. N., III, S. H. F., & Vergenz, R. A. (2014). Streptococcal Hyaluronate Lyase Reveals the Presence of a Structurally Significant C-H center dot center dot center dot O Hydrogen Bond. CHEMISTRY-A EUROPEAN JOURNAL, 20(4), 990-998. doi:10.1002/chem.201303231

Hao, Y., Gu, J., Guo, Y., Zhang, M., Xie, Y., & III, S. H. F. (2014). Spin-orbit corrected potential energy surface features for the I (P-2(3/2)) + H2O -> HI plus OH forward and reverse reactions. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16(6), 2641-2646. doi:10.1039/c3cp54031f

Lin, Y., Wang, H., Wu, Y., Gao, S., & III, S. H. F. (2014). Proton-transfer in hydrogenated guanine-cytosine trimer neutral species, cations, and anions embedded in B-form DNA. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16(14), 6717-6725. doi:10.1039/c3cp54904f

Jaufeerally, N. B., Abdallah, H. H., Ramasami, P., & III, S. H. F. (2014). Novel germanetellones: XYGe=Te (X, Y = H, F, Cl, Br, I and CN) - structures and energetics. Comparison with the first synthetic successes. DALTON TRANSACTIONS, 43(10), 4151-4162. doi:10.1039/c3dt52294f

Xiang, M., Li, N., King, R. B., & III, S. H. F. (2014). Metal triangles versus metal chains and terminal versus bridging hydrogen atoms in trinuclear osmium carbonyl hydride chemistry. NEW JOURNAL OF CHEMISTRY, 38(4), 1433-1440. doi:10.1039/c3nj01479g

Jia, R., Wang, C., Qiong, L., Li, Q. -S., Xie, Y., King, R. B., & Schaefer, H. F. (2014). Major Differences Between Mononuclear and Binuclear Manganese Carbonyl Cyanides and Isoelectronic Binary Chromium Carbonyls Arising from Basicity of the Cyanide Nitrogen Atom. AUSTRALIAN JOURNAL OF CHEMISTRY, 67(8-9), 1318-1323. doi:10.1071/CH14227

Hao, Y., Xie, Y., & III, S. H. F. (2014). Features of the potential energy surface for the SiO plus OH -> SiO2 + H reaction: relationship to oxygen isotopic partitioning during gas phase SiO2 formation. RSC ADVANCES, 4(88), 47163-47168. doi:10.1039/c4ra09829c

Wang, Y., Xie, Y., Wei, P., III, S. H. F., Schleyer, P. V. R., & Robinson, G. H. (2013). Splitting Molecular Oxygen en Route to a Stable Molecule Containing Diphosphorus Tetroxide. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 135(51), 19139-19142. doi:10.1021/ja411667f

Compaan, K. R., Agarwal, J., Dye, B. E., Yamaguchi, Y., & III, S. H. F. (2013). TOWARD DETECTION OF AlCH2 AND AlCH2+ IN THE INTERSTELLAR MEDIUM. ASTROPHYSICAL JOURNAL, 778(2). doi:10.1088/0004-637X/778/2/125

Sokolov, A. Y., & III, S. H. F. (2013). Orbital-optimized density cumulant functional theory. JOURNAL OF CHEMICAL PHYSICS, 139(20). doi:10.1063/1.4833138

Fan, Q., Feng, H., Sun, W., Xie, Y., Wu, C. H., Allen, W. D., & Schaefer, H. F. (2013). The Li...HF van der Waals Minimum and the Barrier to the Deep HF–Li Potential Well. Molecular Physics, 112.

Li, G., Li, Q. -S., Xie, Y., & Schaefer, H. F. (2013). F + (H2O)(2) Reaction: The Second Water Removes the Barrier. JOURNAL OF PHYSICAL CHEMISTRY A, 117(46), 11979-11982. doi:10.1021/jp403376f

Fan, Q., Li, H., Feng, H., Sun, W., Lu, T., Simmonett, A. C., . . . III, S. H. F. (2013). New Potential Energy Surface Features for the Li plus HF -> LiF plus H Reaction. JOURNAL OF PHYSICAL CHEMISTRY A, 117(39), 10027-10033. doi:10.1021/jp400541a

Qiu, Y., Sokolov, A. Y., Yamaguchi, Y., & III, S. H. F. (2013). BeCH2: The Simplest Metal Carbene. High Levels of Theory. JOURNAL OF PHYSICAL CHEMISTRY A, 117(38), 9266-9273. doi:10.1021/jp406579w

Li, H., Feng, H., Sun, W., Fan, Q., Xie, Y., King, R. B., & III, S. H. F. (2013). Bonding of Iron Tricarbonyl Units to Heptafulvene: Trimethylenemethane, Butadiene, and Allylic Coordination Modes. ORGANOMETALLICS, 32(17), 4912-4918. doi:10.1021/om400641r

Sokolov, A. Y., Simmonett, A. C., & Schaefer, H. F. (2013). Recent developments in density cumulant functional theory. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Vol. 246. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000329618405783&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Hollman, D. S., Valeev, E. F., & Schaefer, H. F. (2013). Explicitly correlated atomic orbital basis methods and their place in the future of quantum chemistry. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Vol. 246. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000329618406303&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Sun, Z., III, S. H. F., Xie, Y., Liu, Y., & Zhong, R. (2013). Does the metal-metal sextuple bond exist in the bimetallic sandwich compounds Cr-2(C6H6)(2), Mo-2(C6H6)(2), and W-2(C6H6)(2)?. MOLECULAR PHYSICS, 111(16-17), 2523-2535. doi:10.1080/00268976.2013.798434

Horny, L., Schaefer, H. F., Uenlue, F., & Willeke, M. (2013). Theoretical investigation of the cyclopropene radical cation c-C3H+center dot (4): structure, energetics and spectroscopic properties. MOLECULAR PHYSICS, 111(14-15), 2306-2313. doi:10.1080/00268976.2013.806684

Li, H., Feng, H., Sun, W., Zhang, Y., Fan, Q., Peterson, K. A., . . . III, S. H. F. (2013). The alkaline earth dimer cations (Be-2 (+), Mg-2 (+), Ca-2 (+), Sr-2 (+), and Ba-2 (+)). Coupled cluster and full configuration interaction studies(dagger). MOLECULAR PHYSICS, 111(14-15), 2292-2298. doi:10.1080/00268976.2013.802818

Guo, Y., Zhang, M., Xie, Y., & III, S. H. F. (2013). Communication: Some critical features of the potential energy surface for the Cl + H2O -> HCl plus OH forward and reverse reactions. JOURNAL OF CHEMICAL PHYSICS, 139(4). doi:10.1063/1.4816278

Vogt-Geisse, S., Sokolov, A. Y., McNew, S. R., Yamaguchi, Y., & III, S. H. F. (2013). Structures and Transition States of Ge2CH2. JOURNAL OF PHYSICAL CHEMISTRY A, 117(28), 5765-5774. doi:10.1021/jp402395v

Jaufeerally, N. B., Abdallah, H. H., Ramasami, P., & III, S. H. F. (2013). Journey through the Potential Energy Surfaces for the Isomerization and Decomposition Reactions of the Telluroformaldehyde Analogues: H(2)A=Te and HFA=Te (A = C, Si, and Ge). JOURNAL OF PHYSICAL CHEMISTRY A, 117(27), 5567-5577. doi:10.1021/jp403341z

Narendrapurapu, B. S., Richardson, N. A., Copan, A. V., Estep, M. L., Yang, Z., & III, S. H. F. (2013). Investigating the Effects of Basis Set on Metal-Metal and Metal-Ligand Bond Distances in Stable Transition Metal Carbonyls: Performance of Correlation Consistent Basis Sets with 35 Density Functionals. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9(7), 2930-2938. doi:10.1021/ct4002398

Li, H., Feng, H., Sun, W., King, R. B., & III, S. H. F. (2013). Extreme Metal Carbonyl Back Bonding in Cyclopentadienylthorium Carbonyls Generates Bridging C2O2 Ligands by Carbonyl Coupling. INORGANIC CHEMISTRY, 52(12), 6893-6904. doi:10.1021/ic400797b

Li, H., Feng, H., Sun, W., Xie, Y., & Schaefer, H. F. (2013). Diatomic Silylynes, Germylynes, Stannylynes, and Plumbylynes: Structures, Dipole Moments, Dissociation Energies, and Quartet-Doublet Gaps of EH and EX (E = Si, Ge, Sn, Pb; X = F, Cl, Br, I). INORGANIC CHEMISTRY, 52(12), 6849-6859. doi:10.1021/ic3025099

Raston, P. L., Agarwal, J., Turney, J. M., III, S. H. F., & Douberly, G. E. (2013). The ethyl radical in superfluid helium nanodroplets: Rovibrational spectroscopy and ab initio computations. JOURNAL OF CHEMICAL PHYSICS, 138(19). doi:10.1063/1.4804435

King, R. B., Li, Q. -S., Xie, Y., & Schaefer, H. F. (2013). Fluoroborylene (BF) and boronyl (BO) ligands as analogs of the ubiquitous carbonyl (CO) ligand in transition metal chemistry. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Vol. 245. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000324303601686&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Sun, Z., King, R. B., & III, S. H. F. (2013). Dibenzene dichromium: Is this the sextuple bond?. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Vol. 245. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000324303601782&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Abraham, M. Y., Wang, Y., Xie, Y., Jr, G. R. J., Wei, P., Vaccaro, B. J., . . . Robinson, G. H. (2013). Oxidation of Carbene-Stabilized Diarsenic: Diarsene Dications and Diarsenic Radical Cations. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 135(7), 2486-2488. doi:10.1021/ja400219d

Li, H., Feng, H., Sun, W., Xie, Y., King, R. B., & III, S. H. F. (2013). Alkyne Dichotomy: Splitting of Bis(dialkylamino)acetylenes, Dimethoxyacetylene, Bis(methylthio)acetylene, and Their Heavier Congeners To Give Carbyne Ligands in Iron Carbonyl Derivatives. ORGANOMETALLICS, 32(1), 88-94. doi:10.1021/om3008426

Galabov, B., Ilieva, S., Koleva, G., Allen, W. D., Schaefer, H. F., & Schleyer, P. V. (2013). Structure-Reactivity Relationships for Aromatic Molecules: Electrostatic Potentials at Nuclei and Electrophile Affinity Indices. Wiley Interdisciplinary Reviews: Computational Molecular Science, 3, 37-55.

Sokolov, A. Y., Magers, D. B., Wu, J. I., Allen, W. D., Schleyer, P. V. R., & III, S. H. F. (2013). Free Cyclooctatetraene Dianion: Planarity, Aromaticity, and Theoretical Challenges. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9(10), 4436-4443. doi:10.1021/ct400642y

Peng, A., Zhang, X., Li, Q. -S., King, R. B., & III, S. H. F. (2013). Coaxial versus perpendicular structures for a range of binuclear cyclopentadienylpalladium derivatives. NEW JOURNAL OF CHEMISTRY, 37(3), 775-783. doi:10.1039/c2nj40931c

Li, G., Zhou, L., Zhai, X., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2013). Binuclear methylaminobis(difluorophosphine) iron carbonyls: phosphorus-nitrogen bond cleavage in preference to iron-iron multiple bond formation. NEW JOURNAL OF CHEMISTRY, 37(10), 3294-3302. doi:10.1039/c3nj00730h

Deng, J., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2013). Binuclear hexafluorocyclopentadiene iron carbonyls: bis(dihapto) versus trihapto-monohapto bonding in iron-iron bonded structures. NEW JOURNAL OF CHEMISTRY, 37(9), 2902-2910. doi:10.1039/c3nj00311f

Chen, J., Chen, S., Zhong, L., Feng, H., Xie, Y., King, R. B., & III, S. H. F. (2012). Binuclear dimethylaminoborole iron carbonyls: iron-iron multiple bonding versus nitrogen -> iron dative bonding. THEORETICAL CHEMISTRY ACCOUNTS, 131(3). doi:10.1007/s00214-012-1090-5

Ramasami, P., Abdallah, H. H., Archibong, E. F., Blowers, P., Ford, T. A., Kakkar, R., . . . III, S. H. F. (2013). Assessment of theoretical methods for the study of hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation (IUPAC Technical Report). PURE AND APPLIED CHEMISTRY, 85(9), 1901-1918. doi:10.1351/PAC-REP-10-02-38

Schaefer, H. (2012). Unknown Title. In National Seminar on Quantum Mechanics in Chemistry. Thrissur, India: University of Calicut.

Ng, S., Salleh, F. M., Xie, Y., & III, S. H. F. (2012). 13C NMR relaxation and computational study of anisole and derivatives in the solution state. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 25(12), 1374-1379. doi:10.1002/poc.3052

Schaefer, H. (2012). Unknown Title. Thrissur, India: St. Thomas College.

Schaefer, H. (2012). Unknown Title. Malappuram, India: University of Calicut.

Schaefer, H. (2012). Unknown Title. Trivandrum, India: Indian Institute of Science Education and Research.

Gu, J., Leszczynski, J., & III, S. H. F. (2012). Interactions of Electrons with Bare and Hydrated Biomolecules: From Nucleic Acid Bases to DNA Segments. CHEMICAL REVIEWS, 112(11), 5603-5640. doi:10.1021/cr3000219

Schaefer, H. (2012). Unknown Title. Grand Rapids, Michigan: Calvin College.

Xie, Y., III, S. H. F., Silaghi-Dumitrescu, R., Peng, B., Li, Q. -S., Stearns, J. A., & Rizzo, T. R. (2012). Conformational Preferences of Gas-Phase Helices: Experiment and Theory Struggle to Agree: The Seven-Residue Peptide Ac-Phe-(Ala)5-Lys-H+. CHEMISTRY-A EUROPEAN JOURNAL, 18(41), 12941-12944. doi:10.1002/chem.201202068

Schaefer, H. (2012). Unknown Title. In Frontiers in Scientific Computing. South Africa: University of Cape Town.

Schaefer, H. (2012). Unknown Title. Shanghai, China: East China Normal University.

Schaefer, H. (2012). Unknown Title. Chengdu, China: Sichuan University.

Schaefer, H. (2012). Unknown Title. South Africa: University of Cape Town.

Wang, Y., Xie, Y., Abraham, M. Y., Jr, G. R. J., Wei, P., Campana, C. F., . . . Robinson, G. H. (2012). NHC-Stabilized Triorganozincates: Syntheses, Structures, and Transformation to Abnormal Carbene-Zinc Complexes. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 51(40), 10173-10176. doi:10.1002/anie.201204712

Schaefer, H. (2012). Unknown Title. In Exploring Potential Energy Surfaces in Quantum Chemistry. Philadelphia, Pennsylvania: American Chemical Society.

Galabov, B., Ilieva, S., Koleva, G., Allen, W. D., III, S. H. F., & Schleyer, P. V. R. (2013). Structure-reactivity relationships for aromatic molecules: electrostatic potentials at nuclei and electrophile affinity indices. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 3(1), 37-55. doi:10.1002/wcms.1112

Lin, Y., Wang, H., Gao, S., Li, R., & III, S. H. F. (2012). Hydrogen-Bonded Double-Proton Transfer in Five Guanine-Cytosine Base Pairs after Hydrogen Atom Addition. JOURNAL OF PHYSICAL CHEMISTRY B, 116(30), 8908-8915. doi:10.1021/jp3048746

Schaefer, H. (2012). Unknown Title. Erlangen, Germany: University of Erlangen.

Schaefer, H. (2012). Unknown Title. In Accurate Methods for Accurate Properties:  An International Conference in Honor of Peter R. Taylor. Zurich, Switzerland: University of Zurich.

Schaefer, H. (2012). Unknown Title. University of Munich, Germany: Lugwig-Maximilians University.

Schaefer, H. (2012). Unknown Title. In Fleming Crim Symposium. Madison, Wisconsin: University of Wisconsin.

Fan, Q., Feng, H., Sun, W., Xie, Y., King, R. B., & III, S. H. F. (2012). The Umbrella-Shaped Trimethylenemethane Ligand in Iron Carbonyl Chemistry: Comparison with Butadiene and Cyclobutadiene Analogues. ORGANOMETALLICS, 31(9), 3610-3619. doi:10.1021/om3001313

Schaefer, H. (2012). Unknown Title. Guangzhou, China: South China Normal University.

Schaefer, H. (2012). Unknown Title. Shanghai, China: State Key Laboratory for Drug Research, Institute of Materia Medica, Chinese Academy of Sciences.

Schaefer, H. (2012). Unknown Title. Shanghai, China: State Key Laboratory for Drug Research, Institute of Materia Medica, Chinese Academy of Sciences.

Schaefer, H. (2012). Unknown Title. Changzhou, China: Changzhou University.

Agarwal, J., Fujita, E., III, S. H. F., & Muckerman, J. T. (2012). Mechanisms for CO Production from CO2 Using Reduced Rhenium Tricarbonyl Catalysts. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134(11), 5180-5186. doi:10.1021/ja2105834

Schaefer, H. (2012). Symposium on Molecular Structure and Dynamics. Dallas, Texas: Southern Methodist University.

Jaufeerally, N. B., Abdallah, H. H., Ramasami, P., & III, S. H. F. (2012). Telluroformaldehyde and its derivatives: structures, ionization potentials, electron affinities and singlet-triplet gaps of the X2CTe and XYCTe (X,Y = H, F, Cl, Br, I and CN) species. THEORETICAL CHEMISTRY ACCOUNTS, 131(3). doi:10.1007/s00214-012-1127-9

Schaefer, H. (2012). Unknown Title. St. Paul, Minnesota: Bethel University.

Schaefer, H. (2012). Unknown Title. Dallas, Texas: Dallas Baptist University.

Schaefer, H. (2012). Unknown Title. Princeton, New Jersey: Princeton University.

Schaefer, H. (2012). Unknown Title. Buenos Aires, Argentina: University of Buenos Aires.

Schaefer, H. (2012). Quantum Molecular Dynamics. Berkeley, California: University of California.

Fan, Q., Feng, H., Sun, W., Xie, Y., King, R. B., & Schaefer, H. F. (2012). The Umbrella-Shaped Trimethylenemethane Ligand in Iron Carbonyl Chemistry:  Comparison with Butadiene and Cyclobutadiene Analogues. Organometallics, 31, 3620.

Tang, L., Luo, Q., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2012). The Quest for Metal-Metal Quadruple and Quintuple Bonds in Metal Carbonyl Derivatives: Nb-2(CO)(9) and Nb-2(CO)(8). JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8(3), 862-874. doi:10.1021/ct200820v

Bozkaya, U., Turney, J. M., Yamaguchi, Y., & III, S. H. F. (2012). The lowest-lying electronic singlet and triplet potential energy surfaces for the HNO-NOH system: Energetics, unimolecular rate constants, tunneling and kinetic isotope effects for the isomerization and dissociation reactions. JOURNAL OF CHEMICAL PHYSICS, 136(16). doi:10.1063/1.4704895

Li, G., Zhou, L., Li, Q. -S., Xie, Y., & III, S. H. F. (2012). The entrance complex, transition state, and exit complex for the F+H2O -> HF+OH reaction. Definitive predictions. Comparison with popular density functional methods. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14(31), 10891-10895. doi:10.1039/c2cp41555k

Ascik, P. N., Rugango, R., Simmonett, A. C., Compaan, K. R., & III, S. H. F. (2012). The Beryllium Pentamer: Trailing an Uneven Sequence of Dissociation Energies. CHEMPHYSCHEM, 13(5), 1255-1260. doi:10.1002/cphc.201101008

Li, H., Feng, H., Sun, W., Fan, Q., Xie, Y., King, R. B., & III, S. H. F. (2012). Tetramethyleneethane as a Bis(allylic) Ligand: 16-Electron Cobalt Configurations in Preference to Cobalt-Cobalt Bonding. ORGANOMETALLICS, 31(7), 2887-2894. doi:10.1021/om201155a

Jaufeerally, N. B., Abdallah, H. H., Ramasami, P., & III, S. H. F. (2012). Telluroformaldehyde and its derivatives: structures, ionization potentials, electron affinities and singlet-triplet gaps of the X2CTe and XYCTe (X,Y = H, F, Cl, Br, I and CN) species (vol 131, pg 1127, 2012). THEORETICAL CHEMISTRY ACCOUNTS, 131(8). doi:10.1007/s00214-012-1258-z

Bozkaya, U., & III, S. H. F. (2012). Symmetric and asymmetric triple excitation corrections for the orbital-optimized coupled-cluster doubles method: Improving upon CCSD(T) and CCSD(T)(Lambda): Preliminary application. JOURNAL OF CHEMICAL PHYSICS, 136(20). doi:10.1063/1.4720382

King, R. B., Zhang, Z., Li, Q. -S., & III, S. H. F. (2012). Structural changes upon replacing carbonyl groups with thiocarbonyl groups in first row transition metal derivatives: new insights. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14(43), 14743-14755. doi:10.1039/c2cp41461a

Gu, J., Wang, J., Xie, Y., Leszczynski, J., & III, S. H. F. (2012). Structural and electronic property responses to the arsenic/phosphorus exchange in GC-related DNA of the B-form. JOURNAL OF COMPUTATIONAL CHEMISTRY, 33(8), 817-821. doi:10.1002/jcc.22880

Bundhun, A., Ramasami, P., Gaspar, P. P., & III, S. H. F. (2012). Stannylenes: Structures, Electron Affinities, Ionization Energies, and Singlet Triplet Gaps of SnX2/SnXY and XSnR/SnR2/RSnR ' Species (X; Y = H, F, Cl, Br, I, and R; R ' = CH3, SiH3, GeH3, SnH3). INORGANIC CHEMISTRY, 51(2), 851-863. doi:10.1021/ic201389y

Zeng, Y., Feng, H., Xie, Y., & III, S. H. F. (2012). Some "remarkably stable" chalcogen(II) dications, including comparisons with their structurally distinct monocations and neutrals. NEW JOURNAL OF CHEMISTRY, 36(10), 2000-2006. doi:10.1039/c2nj40495h

Lu, T., Hao, Q., Wilke, J. J., Yamaguchi, Y., Fang, D. -C., & III, S. H. F. (2012). Silylidene (SiCH2) and its isomers: Anharmonic rovibrational analyses for silylidene, silaacetylene, and silavinylidene. JOURNAL OF MOLECULAR STRUCTURE, 1009, 103-110. doi:10.1016/j.molstruc.2011.10.032

III, S. H. F. F. (2012). Scientific biography of Professor Boris Galabov. JOURNAL OF MOLECULAR STRUCTURE, 1009, 1-2. doi:10.1016/j.molstruc.2011.12.004

Peng, B., McNew, S. R., Li, Q. -S., Xie, Y., & III, S. H. F. (2012). Remarkable hydrogen bonding in the radical anions of guanine-cytosine and adenine-thymine. CHEMICAL PHYSICS LETTERS, 523, 120-123. doi:10.1016/j.cplett.2011.12.003

Vogt-Geisse, S., & III, S. H. F. (2012). Reducing and Reversing the Diphosphene-Diphosphinylidene Energy Separation. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8(5), 1663-1670. doi:10.1021/ct300221e

Turney, J. M., Simmonett, A. C., Parrish, R. M., Hohenstein, E. G., Evangelista, F. A., Fermann, J. T., . . . Crawford, T. D. (2012). PSI4: an open-source ab initio electronic structure program. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2(4), 556-565. doi:10.1002/wcms.93

Jin, R., Chen, X., Du, Q., Feng, H., Xie, Y., King, R. B., & III, S. H. F. (2012). Nine-Electron Donor Bridging Indenyl Ligands in Binuclear Iron Carbonyls. ORGANOMETALLICS, 31(14), 5005-5017. doi:10.1021/om300306k

Zhang, Z., Li, Q. -S., King, R. B., & III, S. H. F. (2012). New Structural Features in Tetranuclear Iron Carbonyl Thiocarbonyls: Exotriangular Iron Atoms and Six-Electron-Donating Thiocarbonyl Groups Bridging Four Iron Atoms. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, (7), 1104-1113. doi:10.1002/ejic.201100942

Zhao, Y., Feng, X., Xie, Y., King, R. B., & III, S. H. F. (2012). Molybdenum-Molybdenum Multiple Bonding in Homoleptic Molybdenum Carbonyls: Comparison with Their Chromium Analogues. JOURNAL OF PHYSICAL CHEMISTRY A, 116(23), 5698-5706. doi:10.1021/jp302272q

Agarwal, J., Fujita, E., Schaefer, H. F., & Muckerman, J. T. (2012). Mechanisms for CO Production from CO2 Using Re(bpy)(CO)3X Catalysts in the Absence of Teritiary Amines. J. Amer. Chem. Soc., 134, 5180.

Cheng, Q., Gu, J., Compaan, K. R., & III, S. H. F. (2012). Isoguanine Formation from Adenine. CHEMISTRY-A EUROPEAN JOURNAL, 18(16), 4877-4886. doi:10.1002/chem.201102415

Gu, J., Leszczynski, J., & Schaefer, H. F. (2012). Interactions of Electrons with Bare and Hydrated Biomolecules. Chemical Reviews, 112, 5603.

Morrison, A. M., Agarwal, J., III, S. H. F., & Douberly, G. E. (2012). Infrared Laser Spectroscopy of the CH3OO Radical Formed from the Reaction of CH3 and O-2 within a Helium Nanodroplet. JOURNAL OF PHYSICAL CHEMISTRY A, 116(22), 5299-5304. doi:10.1021/jp3026368

Hollman, D. S., & III, S. H. F. (2012). In search of the next Holy Grail of polyoxide chemistry: Explicitly correlated ab initio full quartic force fields for HOOH, HOOOH, HOOOOH, and their isotopologues. JOURNAL OF CHEMICAL PHYSICS, 136(8). doi:10.1063/1.3684231

Lin, Y., Wang, H., Gao, S., Li, R., & Schaefer, H. F. (2012). Hydrogen-Bonded Double-Proton Transfer in Five Hydrogenated Guanine Cytosine Base Pairs. J. Phys. Chem. B., 116, 8908.

Agarwal, J., Simmonett, A. C., & III, S. H. F. (2012). Fundamental vibrational frequencies and spectroscopic constants for the methylperoxyl radical, CH3O2, and related isotopologues (CH3OO)-C-13, (CH3OO)-O-18-O-18, and CD3OO. MOLECULAR PHYSICS, 110(19-20), 2419-2427. doi:10.1080/00268976.2012.690538

Zhang, Y., Hollman, D. S., & Schaefer, H. F. (2012). From Strong van der Waals Complexes to Hydrogen Bonding:  From CO …. H2O to CS …. H2O and SiO …. H2O Complexes. J. Chem. Phys., 136, 244305.

Agarwal, J., Sanders, B. C., Fujita, E., III, S. H. F., Harrop, T. C., & Muckerman, J. T. (2012). Exploring the intermediates of photochemical CO2 reduction: reaction of Re(dmb)(CO)(3) COOH with CO2. CHEMICAL COMMUNICATIONS, 48(54), 6797-6799. doi:10.1039/c2cc32288a

Gupta, A., Jaeger, H. M., Compaan, K. R., & III, S. H. F. (2012). Electron Attachment to the Guanine-Cytosine Nucleic Acid Base Pair and the Effects of Monohydration and Proton Transfer. JOURNAL OF PHYSICAL CHEMISTRY B, 116(19), 5579-5587. doi:10.1021/jp211608b

Gu, J., Liang, G., Xie, Y., & III, S. H. F. (2012). Electron Attachment to Solvated dGpdG: Effects of Stacking on Base-Centered and Phosphate-Centered Valence-Bound Radical Anions. CHEMISTRY-A EUROPEAN JOURNAL, 18(17), 5232-5238. doi:10.1002/chem.201103850

Bundhun, A., Abdallah, H. H., Ramasami, P., Gaspar, P. P., & III, S. H. F. (2012). Dicyanogermylenes: A Tale of Isomers and Interconversions. INORGANIC CHEMISTRY, 51(22), 12152-12164. doi:10.1021/ic301225w

Sokolov, A. Y., Simmonett, A. C., & III, S. H. F. (2013). Density cumulant functional theory: The DC-12 method, an improved description of the one-particle density matrix. JOURNAL OF CHEMICAL PHYSICS, 138(2). doi:10.1063/1.4773580

Xie, Y., Schaefer, H. F., Silaghi-Dumitrescu, R., Peng, B., Li, Q. S., Stearns, J. A., & Rizzo, T. R. (2012). Conformational Preferences of Gas Phase Helices:  Experiment and Theory Struggle to Agree:  The 7-Residue Peptide Ac-Phe-(Ala)5-Lys-H+. Chemistry A European Journal, 18, 12945.

Sokolov, A. Y., Mittal, S., Simmonett, A. C., & III, S. H. F. (2012). Characterization of the t-Butyl Radical and Its Elusive Anion. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8(11), 4323-4329. doi:10.1021/ct300753d

Jr, G. R. J., Abraham, M. Y., Wang, Y., Wei, P., Xie, Y., Quillian, B., . . . Robinson, G. H. (2012). Carbene-Stabilized Beryllium Borohydride. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134(24), 9953-9955. doi:10.1021/ja304514f

Li, H., Feng, H., Sun, W., Fan, Q., Xie, Y., King, R. B., & III, S. H. F. (2012). Binuclear pentalene manganese carbonyl complexes: conventional trans and unconventional cis structures. MOLECULAR PHYSICS, 110(15-16), 1637-1650. doi:10.1080/00268976.2012.663942

Chang, Y., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2012). Binuclear iron boronyl carbonyls isoelectronic with the well-known decacarbonyldimanganese. NEW JOURNAL OF CHEMISTRY, 36(4), 1022-1030. doi:10.1039/c2nj20894f

Wang, C., Zhang, X., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2012). Are formal oxidation states above one viable in cyclopentadienylcopper cyanides?. JOURNAL OF MOLECULAR MODELING, 18(6), 2387-2398. doi:10.1007/s00894-011-1251-9

Hollman, D. S., & III, S. H. F. (2012). Arbitrary order El'yashevich-Wilson B tensor formulas for the most frequently used internal coordinates in molecular vibrational analyses. JOURNAL OF CHEMICAL PHYSICS, 137(16). doi:10.1063/1.4759170

Wu, Q., Hao, Q., Wilke, J. J., Simmonett, A. C., Yamaguchi, Y., Li, Q., . . . III, S. H. F. (2012). Anharmonic vibrational analyses for the 1-silacyclopropenylidene molecule and its three isomers. MOLECULAR PHYSICS, 110(9-10), 783-800. doi:10.1080/00268976.2012.666276

Sokolov, A. Y., Wilke, J. J., Simmonett, A. C., & II, S. H. F. (2012). Analytic gradients for density cumulant functional theory: The DCFT-06 model. JOURNAL OF CHEMICAL PHYSICS, 137(5). doi:10.1063/1.4739423

Jaufeerally, N. B., Abdallah, H. H., Ramasami, P., & Schaefer, H. F. (2012). A Journey Through the Potential Energy Surfaces for the Isomerization and Decomposition Reactions of the Telluroformaldehyde Analogues:  H2A = Te and HFA = Te (A = C, Si, and Ge). E. D. Jemmis Special Issue, Theoretical Chemistry Accounts, 131, 1127.

Hao, Q., Lu, T., Wilke, J. J., Simmonett, A. C., Yamaguchi, Y., Fang, D. -C., & Schaefer, H. F. (2012). 1-Germavinylidene (Ge=CH2), Germyne (HGeCH), and 2-Germavinylidene (H2Ge=C) Molecules and Isomerization Reactions among Them: Anharmonic Rovibrational Analyses. JOURNAL OF PHYSICAL CHEMISTRY A, 116(18), 4578-4589. doi:10.1021/jp211880r

Ng, S., Salleh, F. M., Xie, Y., & Schaefer, H. F. (2012). 13C NMR Relaxation Study of Anisole and Derivatives in the Solution State. J. Phys. Org. Chem., 25, 1374.

Schaefer, H. (2012). Unknown Title. Cape Town, South Africa: University of the Western Cape.

Schaefer, H. (2011). Unknown Title. In Applied Theory on Molecular Systems-ATOMS 2011. Tarnaka, Hyderabad, India: Indian Institute of Chemical Technology.

Schaefer, H. (2011). Unknown Title. In Twentieth Conference on Current Trends in Computational Chemistry. Jackson, Mississippi: Jackson State University.

Jaeger, H. M., Schaefer, H. F., Hohenstein, E. G., & Sherrill, C. D. (2011). Structures of protonated benzene dimer and intermolecular interaction decomposition via symmetry-adapted perturbation theory. COMPUTATIONAL AND THEORETICAL CHEMISTRY, 973(1-3), 47-52. doi:10.1016/j.comptc.2011.06.027

Chi, Q. K., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2011). Unsaturation in homoleptic tetranuclear iridium carbonyls: a comparison of density functional theory with the MP2 method in metal cluster structures. THEORETICAL CHEMISTRY ACCOUNTS, 130(2-3), 393-400. doi:10.1007/s00214-011-1005-x

Bozkaya, U., Turney, J. M., Yamaguchi, Y., III, S. H. F., & Sherrill, C. D. (2011). Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Moller-Plesset perturbation theory. JOURNAL OF CHEMICAL PHYSICS, 135(10). doi:10.1063/1.3631129

Feng, H., Sun, W., Xie, Y., & III, S. H. F. (2011). Structures and Energetics of the tert-Butyl Cation: The Final Answer or a Never-Ending Story?. CHEMISTRY-A EUROPEAN JOURNAL, 17(38), 10552-10555. doi:10.1002/chem.201100797

Schaefer, H. (2011). Unknown Title. In Reduced Density Matrices in Quantum Chemistry and Physics. Denver, Colorado: 242nd National Meeting, American Chemical Society.

Simmonett, A. C., Wilke, J. J., Schaefer, H. F., & Kutzelnigg, W. (2011). Density cumulant functional theory. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Vol. 242. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000299378306010&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Schaefer, H. (2011). Unknown Title. In Forty-Third World Chemistry Congress of the International Union of Pune and Applied Chemistry (IUPAC). San Juan, Puerto Rico: IUPAC.

Wilke, J. J., & III, S. H. F. (2011). Spin-Restriction in Explicitly Correlated Coupled Cluster Theory: The Z-Averaged CCSD(2)((R12)over-bar) Approach. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7(8), 2416-2426. doi:10.1021/ct200292z

Schaefer, H. (2011). Unknown Title. In Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists. Spain: Santiago de Compostela.

Wang, Y., Xie, Y., Abraham, M. Y., Wei, P., III, S. H. F., Schleyer, P. V. R., & Robinson, G. H. (2011). Carbene-stabilized diphosphorus: bidentate complexation of BH2+. CHEMICAL COMMUNICATIONS, 47(32), 9224-9226. doi:10.1039/c1cc13224e

Li, S., Yang, X. -J., Liu, Y., Zhao, Y., Li, Q. -S., Xie, Y., . . . Wu, B. (2011). Binuclear Alkaline Earth Metal Compounds (Be, Mg, Ca, Sr, Ba) with alpha-Diimine Ligands: A Computational Study. ORGANOMETALLICS, 30(11), 3113-3118. doi:10.1021/om200203n

Schaefer, H. (2011). Unknown Title. In Pioneers of Quantum Chemistry. Anaheim, California: 241st National Meeting, American Chemical Society.

III, S. H. F. (2011). Quantum chemistry: 1950-1960. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Vol. 241. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000291982804253&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Wang, Y., Xie, Y., Abraham, M. Y., Wei, P., III, S. H. F., Schleyer, P. V. R., & Robinson, G. H. (2011). Anionic N-Heterocyclic Dicarbene-Borane Binuclear Complexes. ORGANOMETALLICS, 30(6), 1303-1306. doi:10.1021/om2000579

Chi, Q. K., Li, Q. S., Xie, Y., King, R. B., & Schaefer, H. F. (2011). Unsaturation in Homoleptic Tetranuclear Iridium Carbonyls. Sigeru Nagase Special Issue, Theoretical Chemistry, 130, 393.

Liu, H., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2011). Triple-Decker-Sandwich versus Rice-Ball Structures for Tris(benzene)dimetal Derivatives of the First-Row Transition Metals. JOURNAL OF PHYSICAL CHEMISTRY A, 115(32), 9022-9032. doi:10.1021/jp203956k

Deng, J., Wang, C., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2011). Trifluorosulfane Ligand as an Analogue of the Nitrosyl Ligand: Highly Exothermic Fluorine Transfer Reactions from Sulfur to Metal in the Chemistry of SF3 Metal Carbonyls of the First Row Transition Metals. INORGANIC CHEMISTRY, 50(7), 2824-2835. doi:10.1021/ic101994k

Gale, E. M., Simmonett, A. C., Telser, J., III, S. H. F., & Harrop, T. C. (2011). Toward Functional Ni-SOD Biomimetics: Achieving a Structural/Electronic Correlation with Redox Dynamics. INORGANIC CHEMISTRY, 50(19), 9216-9218. doi:10.1021/ic201822f

Tang, L., Luo, Q., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2011). The Remarkable Nb-2(CO)(12) with Seven-Coordinate Niobium: Decarbonylation to Nb-2(CO)(11) and Nb-2(CO)(10). JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7(7), 2112-2125. doi:10.1021/ct2003513

Kong, J., Galabov, B., Koleva, G., Zou, J. -J., III, S. H. F., & Schleyer, P. V. R. (2011). The Inherent Competition between Addition and Substitution Reactions of Br-2 with Benzene and Arenes. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 50(30), 6809-6813. doi:10.1002/anie.201101852

Ascik, P. N., Wilke, J. J., Simmonett, A. C., Yamaguchi, Y., & III, S. H. F. (2011). The Beryllium tetramer: Profiling an elusive molecule. JOURNAL OF CHEMICAL PHYSICS, 134(7). doi:10.1063/1.3553366

Hollman, D. S., Simmonett, A. C., & Schaefer, H. F. (2011). The benzene plus OH potential energy surface: intermediates and transition states. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13(6), 2214-2221. doi:10.1039/c0cp01607a

Luo, Q., Li, Q., Xie, Y., King, R. B., & Schaefer, H. F. (2011). Substantial Dissociation Energies for the Recently Synthesized NC-Ag-NH3 and Br-Ag-NH3 Molecules and Their Isovalent Family Members M(CN)XY3 and M(Br)XY3 (M = Cu, Ag, Au; X = N, P; Y = H, F). JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7(1), 131-137. doi:10.1021/ct100664q

Kim, S., Wang, S., & III, S. H. F. (2011). Structures, Energetics, and Aromaticities of the Tetrasilacyclobutadiene Dianion and Related Compounds: (Si4H4)(2-), (Si4H4)(2-)center dot 2Li(+), [Si-4(SiH3)(4)](2-)center dot 2Li(+), [Si-4(SiH3)(4)](2-)center dot 2Na(+), and [Si-4(SiH3)(4)](2-)center dot 2K(+). JOURNAL OF PHYSICAL CHEMISTRY A, 115(21), 5478-5487. doi:10.1021/jp202671u

Feng, H., Sun, W., Xie, Y., & Schaefer, H. F. (2011). Structures and Energetics of the t-Butyl Cation:  The Final Answer or a Never-Ending Story. Chem. Eur. J., 17, 10551.

Peng, B., Cheng, F., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2011). Structural and thermodynamic aspects of the dissociation of cyclopentadienyl rings from homoleptic cyclopentadienyl early transition metal, cerium, and thorium derivatives. CHEMICAL PHYSICS, 384(1-3), 1-8. doi:10.1016/j.chemphys.2011.03.018

Wilke, J. J., & Schaefer, H. F. (2011). Spin-Restricted Explicity Correlated Coupled Cluster for High-Spin Open-Shell Molecules.  The Z-Averaged CCSD-R12 Approach. J. Chem. Theory Comput., 7, 2416.

Agarwal, J., Turney, J. M., & III, S. H. F. (2011). Reaction Energetics for the Abstraction Process C2H3 + H-2 -> C2H4 + H. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2(20), 2587-2592. doi:10.1021/jz201124j

Bozkaya, U., Turney, J. M., Yamaguchi, Y., Schaefer, H. F., & Sherrill, C. D. (2011). Quadratically-Convergent Orbital-Optimized Coupled-Cluster Doubles Method (QC-OD) and Orbital-Optimized Second-Order Møller-Plesset Perturbation Theory (OC-OMP2). J. Chem. Phys., 135, 104103.

Jaeger, H. M., Schaefer, H. F., Hohenstein, E. G., & Sherrill, C. D. (2011). Protonated Benzene Dimer:  Demystifying Intermolecular Interactions of Complex Systems. Computational and Theoretical Chemistry, 973, 47.

Zeng, Y., Wang, S., Feng, H., Xie, Y., King, R. B., & III, S. H. F. (2011). Open chains versus closed rings: comparison of binuclear butadiene iron carbonyls with their cyclobutadiene analogues. NEW JOURNAL OF CHEMISTRY, 35(4), 920-929. doi:10.1039/c0nj00884b

Pu, M. P., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2011). Mononuclear Homoleptic Allyl Complexes of the First Row Transition Metals: Species with Unusual Metal Electronic Configurations. JOURNAL OF PHYSICAL CHEMISTRY A, 115(17), 4491-4504. doi:10.1021/jp1119712

Li, H., Feng, H., Sun, W., Xie, Y., King, R. B., & III, S. H. F. (2011). Mononuclear bis(pentalene) sandwich compounds of the first-row transition metals: variable hapticity of the pentalene rings and intramolecular coupling reactions. NEW JOURNAL OF CHEMISTRY, 35(8), 1718-1729. doi:10.1039/c1nj20144a

Hohenstein, E. G., Parrish, R. M., Sherrill, C. D., Turney, J. M., & III, S. H. F. (2011). Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: Investigating the fundamental forces of DNA-intercalator interactions. JOURNAL OF CHEMICAL PHYSICS, 135(17). doi:10.1063/1.3656681

Feng, H., Sun, W., Xie, Y., & III, S. H. F. (2011). Is There an Entrance Complex for the F+NH3 Reaction?. CHEMISTRY-AN ASIAN JOURNAL, 6(11), 3152-3156. doi:10.1002/asia.201100468

Lin, Y., Wang, H., Gao, S., & III, S. H. F. (2011). Hydrogen-Bonded Proton Transfer in the Protonated Guanine-Cytosine (GC+H)(+) Base Pair. JOURNAL OF PHYSICAL CHEMISTRY B, 115(40), 11746-11756. doi:10.1021/jp205403f

Sokolov, A. Y., & III, S. H. F. (2011). Ground and excited state properties of photoactive platinum(IV) diazido complexes: Theoretical considerations. DALTON TRANSACTIONS, 40(29), 7571-7582. doi:10.1039/c1dt10493d

Hao, Q., Simmonett, A. C., Yamaguchi, Y., Fang, D. -C., & III, S. H. F. (2011). From Acetylene Complexes to Vinylidene Structures: The GeC2H2 System. JOURNAL OF COMPUTATIONAL CHEMISTRY, 32(1), 15-22. doi:10.1002/jcc.21593

Koleva, G., Galabov, B., Kong, J., III, S. H. F., & Schleyer, P. V. R. (2011). Electrophilic Aromatic Sulfonation with SO3: Concerted or Classic SEAr Mechanism?. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133(47), 19094-19101. doi:10.1021/ja201866h

Li, N., Xie, Y., King, R. B., & III, S. H. F. (2011). Edge-Bridging and Face-Bridging Hydrogen Atoms in Trinuclear Rhenium Carbonyl Hydrides. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, (29), 4626-4636. doi:10.1002/ejic.201100476

Xu, L., Li, Q. -S., King, R. B., & Schaefer, H. F. (2011). Coupling of Fluoroborylene Ligands To Give a Viable Cyclopentadienyliron Carbonyl Complex of Difluorodiborene (FB=BF). ORGANOMETALLICS, 30(19), 5084-5087. doi:10.1021/om200657g

Wang, C., Zhang, X., Li, Q. -S., Xie, Y., King, R. B., & Schaefer, H. F. (2011). Copper formal oxidation states above +1 in organometallic chemistry: the possibility of synthesizing cyclopentadienylcopper chlorides by oxidative addition reactions. THEORETICAL CHEMISTRY ACCOUNTS, 128(3), 367-376. doi:10.1007/s00214-010-0878-4

Narendrapurapu, B. S., Simmonett, A. C., III, S. H. F., Miller, J. A., & Klippenstein, S. J. (2011). Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl+H-2, Allene+H, and Eight Transition States. JOURNAL OF PHYSICAL CHEMISTRY A, 115(49), 14209-14214. doi:10.1021/jp206389q

Abraham, M. Y., Wang, Y., Xie, Y., Wei, P., III, S. H. F., Schleyer, P. V. R., & Robinson, G. H. (2011). Cleavage of Carbene-Stabilized Disilicon. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133(23), 8874-8876. doi:10.1021/ja203208t

Hargis, J. C., Voehringer-Martinez, E., Woodcock, H. L., Toro-Labbe, A., & III, S. H. F. (2011). Characterizing the Mechanism of the Double Proton Transfer in the Formamide Dimer. JOURNAL OF PHYSICAL CHEMISTRY A, 115(12), 2650-2657. doi:10.1021/jp111834v

Li, H., Feng, H., Sun, W., Xie, Y., King, R. B., & III, S. H. F. (2011). Binuclear Pentalene Iron Carbonyl Complexes. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, (17), 2746-2755. doi:10.1002/ejic.201100155

Zhai, X., Li, G., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2011). Binuclear Cyclopentadienylmetal Cyclooctatetraene Derivatives of the First Row Transition Metals: Effects of Ring Conformation on the Bonding of an Eight-Membered Carbocyclic Ring to a Pair of Metal Atoms. JOURNAL OF PHYSICAL CHEMISTRY A, 115(14), 3133-3143. doi:10.1021/jp112077j

Li, S., Yang, X. J., Liu, Y., Zhao, Y., Li, Q. S., Xie, Y., . . . Wu, B. (2011). Binuclear Alkaline Earth Metal Compounds (Be, Mg, Ca, Sr, Ba) with a-Diimine Ligands:  A Computational Study. Organometallics, 30, 3114.

Lu, T., Wilke, J. J., Yamaguchi, Y., & Schaefer, H. F. (2011). Anharmonic rovibrational analysis for disilacyclopropenylidene (Si2CH2). JOURNAL OF CHEMICAL PHYSICS, 134(16). doi:10.1063/1.3574344

Yamaguchi, Y., & Schaefer, H. F. (2011). Analytic Derivative Methods in Molecular Electronic Structure Theory:  A New Dimension to Quantum Chemistry and its Applications to Spectroscopy. Wiley.

Wang, H., Sun, Z., Xie, Y., King, R. B., & III, S. H. F. (2011). Analogues of the Lavallo-Grubbs Compound Fe-3(C8H8)(3): Equilateral, Isosceles, and Scalene Metal Triangles in Trinuclear Cyclooctatetraene Complexes M-3(C8H8)(3) of the First Row Transition Metals (M = Ti, V, Cr, Mn, Fe, Co, and Ni). INORGANIC CHEMISTRY, 50(19), 9256-9265. doi:10.1021/ic200337w

Compaan, K. R., Wilke, J. J., & III, S. H. F. (2011). Aluminum Foils: The Contrasting Characters of Hyperconjugation and Steric Repulsion in Aluminum Dimetallocenes. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133(34), 13387-13396. doi:10.1021/ja2020845

Liu, Y., Li, S., Yang, X. -J., Li, Q. -S., Xie, Y., Schaefer, H. F., & Wu, B. (2011). Alkali metal compounds of a gallium(I) carbene analogue {:Ga[N(Ar)C(Me)](2)} (Ar=2,6-(Pr2C6H3)-Pr-i). JOURNAL OF ORGANOMETALLIC CHEMISTRY, 696(7), 1450-1455. doi:10.1016/j.jorganchem.2011.01.013

Schaefer, H. (2010). Unknown Title. In Computational Quantum Chemistry:  Theory and Interactions with Experiment. Honolulu, Hawaii: PACIFICHEM, The International Chemical Congress of Pacific Basin Societies.

Schaefer, H. (2010). Unknown Title. In University Lectures. Pune, India: National Chemical Laboratory.

Schaefer, H. (2010). Unknown Title. In University Lecture. Trivandrum, India: Indian Institute of Science, Education and Research (IISER).

Lu, T., Hao, Q., Simmonett, A. C., Evangelista, F. A., Yamaguchi, Y., Fang, D. -C., & III, S. H. F. (2010). Low-Lying Triplet States of Diphosphene and Diphosphinylidene. JOURNAL OF PHYSICAL CHEMISTRY A, 114(40), 10850-10856. doi:10.1021/jp105281w

Schaefer, H. (2010). Unknown Title. In University Lecture. Simferopol, Ukraine: Zaporozhu National University.

Schaefer, H. (2010). Unknown Title. In University Lecture. Simferopol, Ukraine: Crimea State Medical University.

Schaefer, H. (2010). Unknown Title. In University Lecture. Simferopol, Ukraine: Crimean State Engineering - Pedagogical University.

Schaefer, H. (2010). Unknown Title. In University Lecture. Simferopol, Ukraine: National University of Bioresources.

Schaefer, H. (2010). Unknown Title. In University Lecture. Simferopol, Ukraine: Taurida Vernadsky National University.

Jaeger, H. M., III, S. H. F., Demaison, J., Csaszar, A. G., & Allen, W. D. (2010). Lowest-Lying Conformers of Alanine: Pushing Theory to Ascertain Precise Energetics and Semiexperimental R-e Structures. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6(10), 3066-3078. doi:10.1021/ct1000236

Wang, Y., Xie, Y., Abraham, M. Y., Wei, P., III, S. H. F., Schleyer, P. V. R., & Robinson, G. H. (2010). A Viable Anionic N-Heterocyclic Dicarbene. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132(41), 14370-14372. doi:10.1021/ja106631r

Schaefer, H. (2010). Unknown Title. In Fifteenth International Workshop on Quantum Systems in Chemistry and Physics. England: Magdalene College, University of Cambridge.

Schaefer, H. (2010). Unknown Title. In University Lecture. Ithaca, New York: Cornell University.

Schaefer, H. (2010). Unknown Title. In Theory and Experiment:  Synergy or Competition?. Erlangen-Nurnberg, Germany: Friedrich-Alexander-Universitat.

Schaefer, H. (2010). Unknown Title. In “Electrons in Biomolecules”, 240th National Meeting, American Chemical Society. Boston, Massachusetts: American Chemical Society.

Pickard, F. C., Miller, B. T., Woodcock, H. L., Schaefer, H. F., & Brooks, B. R. (2010). Multi-scale modeling of coarse grained protein interactions: A CHARMMing implementation. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 240. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000208164702292&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

III, S. H. F. (2010). Lesions in DNA subunits: Foundational studies of molecular structures and energetics. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 240. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000208164705719&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Bozkaya, U., Turney, J. M., Yamaguchi, Y., & III, S. H. F. (2010). The barrier height, unimolecular rate constant, and lifetime for the dissociation of HN2 (vol 132, 064308, 2010). JOURNAL OF CHEMICAL PHYSICS, 133(5). doi:10.1063/1.3466989

Schaefer, H. (2010). Unknown Title. In University Lecture. Honggerberg, Switzerland: Eidgenössiche Technische Hochschule (ETH).

Schaefer, H. (2010). Unknown Title. In University Lecture. Zürich, Switzerland: ETH Zentrum.

Gale, E. M., Narendrapurapu, B. S., Simmonett, A. C., III, S. H. F., & Harrop, T. C. (2010). Exploring the Effects of H-Bonding in Synthetic Analogues of Nickel Superoxide Dismutase (Ni-SOD): Experimental and Theoretical Implications for Protection of the Ni-SCys Bond. INORGANIC CHEMISTRY, 49(15), 7080-7096. doi:10.1021/ic1009187

Wang, Y., Xie, Y., Abraham, M. Y., Jr, G. R. J., Wei, P., III, S. H. F., . . . Robinson, G. H. (2010). Carbene-Stabilized Parent Phosphinidene. ORGANOMETALLICS, 29(21), 4778-4780. doi:10.1021/om100335j

Wang, Y., Xie, Y., Abraham, M., Guilliard, R., Wei, P., Schaefer, H. F., . . . Robinson, G. H. (2010). Carbene-Stabilized Parent Phosphinidene. Dietmar Seyferth Special Issue, Organometallics, 29, 4778-4780.

Schaefer, H. (2010). Unknown Title. In Molecular Quantum Mechanics:  From Methylene to DNA and Beyond. California: University of California, Berkeley.

Schaefer, H. (2010). Unknown Title. In University Lecture. Lausanne, Switzerland: Ecole Polytechnique Federale de Lausanne.

Schaefer, H. (2010). Unknown Title. In University Lecture. London, England: Imperial College.

King, R. A., Siddiqi, A., Allen, W. D., & III, S. H. F. (2010). Chemistry as a function of the fine-structure constant and the electron-proton mass ratio. PHYSICAL REVIEW A, 81(4). doi:10.1103/PhysRevA.81.042523

Schaefer, H. (2010). Unknown Title. In University Lecture. Spokane, Washington: Washington State University.

Schaefer, H. (2010). Unknown Title. In University Lecture. Moscow, Idaho: University of Idaho.

Schaefer, H. (2010). Unknown Title. In University Lecture. Grand Rapids, Michigan: Calvin College.

Schaefer, H. (2010). Unknown Title. In The Beck Lecture. Winfield, Kansas: Southwestern College.

Schaefer, H. (2010). Unknown Title. In Theoretical and Computational Chemistry. Germany: Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr.

Schaefer, H. (2010). Unknown Title. In University Lecture. Clemson, South Carolina: Clemson University.

Schaefer, H. (2010). Unknown Title. In University Lecture. Udaipur, India: Mohanial Sukhadia University.

Speakman, L., Turney, J., Schaefer, H. F., & Allen, W. D. (2010). The SiC2 Saga Continues: Revised Barrier to Linearity, Equilibrium Structures, Fundamental Frequencies, and Enthalpy of Formation. In Jacksonville University, Department of Chemistry. Jacksonville, FL.

Schaefer, H. (2010). Unknown Title. In Symposium on Recent Trends in Biophyiscs. Varanasi, India: Indian Biophysical Society and Banaras Hindu University.

Speakman, L., Turney, J., Schaefer, H. F., & Allen, W. D. (2010). The SiC2 Saga Continues: Revised Barrier to Linearity, Equilibrium Structures, Fundamental Frequencies, and Enthalpy of Formation. In Argonne National Laboratory seminar. Argonne, IL.

Abraham, M. Y., Wang, Y., Xie, Y., Wei, P., III, S. H. F., Schleyer, P. V. R., & Robinson, G. H. (2010). Carbene Stabilization of Diarsenic: From Hypervalency to Allotropy. CHEMISTRY-A EUROPEAN JOURNAL, 16(2), 432-435. doi:10.1002/chem.200902840

Schaefer, H. (2010). Unknown Title. In International Symposium on Molecular Theory for Real Systems. Kyoto, Japan: University of Kyoto.

Kim, S., & III, S. H. F. (2010). Vertical detachment energies of anionic thymidine: Microhydration effects. JOURNAL OF CHEMICAL PHYSICS, 133(14). doi:10.1063/1.3488105

Feng, H., Wang, H., Xie, Y., King, R. B., & III, S. H. F. (2010). Variable hapticity of the cyclooctatetraene ring in sandwich compounds of the first row transition metals. JOURNAL OF ORGANOMETALLIC CHEMISTRY, 695(22), 2461-2468. doi:10.1016/j.jorganchem.2010.07.003

Wu, Q., Hao, Q., Yamaguchi, Y., Li, Q., Fang, D. -C., & III, S. H. F. (2010). Unusual Isomers of Disilacyclopropenylidene (Si2CH2). JOURNAL OF PHYSICAL CHEMISTRY A, 114(26), 7102-7109. doi:10.1021/jp912280z

Chen, H. L., Li, Q. S., Xie, Y., King, R. B., & Schaefer, H. F. (2010). Unsaturation in Trinuclear Cobalt Carbonyl Compounds of the Type ECo3(CO)n (E=CH, CF, P, As, n = 9,8,7,6) with Co3E Tetrahedrane Structures. Polyhedron, 29, 2177.

Sun, Z., Wang, H., Xie, Y., King, R. B., & III, S. H. F. (2010). Unsaturation and variable hapticity in binuclear azulene manganese carbonyl complexes. DALTON TRANSACTIONS, 39(44), 10702-10711. doi:10.1039/c0dt00807a

Wang, H., Sun, Z., Xie, Y., King, R. B., & III, S. H. F. (2010). Unsaturation and Variable Hapticity in Binuclear Azulene Iron Carbonyl Complexes. ORGANOMETALLICS, 29(3), 630-641. doi:10.1021/om9009284

Wu, Q., Cheng, Q., Yamaguchi, Y., Li, Q., & III, S. H. F. (2010). Triplet states of cyclopropenylidene and its isomers. JOURNAL OF CHEMICAL PHYSICS, 132(4). doi:10.1063/1.3273321

Liu, H., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2010). Triple-Decker Sandwiches and Related Compounds of the First-Row Transition Metals Containing Cyclopentadienyl and Benzene Rings. JOURNAL OF PHYSICAL CHEMISTRY A, 114(31), 8156-8164. doi:10.1021/jp104689r

Yang, H. -Q., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2010). Trifluorophosphine as a Bridging Ligand in Homoleptic Binuclear Nickel Complexes. JOURNAL OF PHYSICAL CHEMISTRY A, 114(33), 8896-8901. doi:10.1021/jp103051s

Bozkaya, U., & Schaefer, H. F. (2010). The Ten Transparent Dinitronaphthalene Isomers and Their Radical Anions. Molecular Quantum Mechanics Special Issue, Molecular Physics, 108, 2491.

Bozkaya, U., & III, S. H. F. (2010). The ten chemically transparent dinitronaphthalene isomers and their radical anions. In MOLECULAR PHYSICS Vol. 108 (pp. 2491-2509). doi:10.1080/00268976.2010.507225

Timoshkin, A. Y., & III, S. H. F. (2010). The Road to 13-15 Nano Structures: Structures and Energetics of (MYH2)(4) Tetramers (M = B, Al, Ga; Y = N, P, As). JOURNAL OF PHYSICAL CHEMISTRY A, 114(1), 516-525. doi:10.1021/jp907410h

Yang, H. -Q., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2010). The quest for trifluorophosphine as a bridging ligand in homoleptic binuclear and tetranuclear cobalt complexes. MOLECULAR PHYSICS, 108(19-20), 2477-2489. doi:10.1080/00268976.2010.505214

Wang, H., Zhang, J. D., & III, S. H. F. (2010). The Protonated Guanine-Cytosine Base Pair. CHEMPHYSCHEM, 11(3), 622-629. doi:10.1002/cphc.200900687

Wang, H. Q., Chen, X., Xie, Y., King, R. B., & Schaefer, H. F. (2010). The Mixed Sandwich Compounds C5H5MC8H8 of the First Row Transition Metals:  Variable Hapticity of the Eight-Membered Ring. Organometallics, 29, 1934.

Wang, H., Xie, Y., Silaghi-Dumitrescu, I., King, R. B., & III, S. H. F. (2010). The mixed sandwich compounds C5H5MC7H7 of the first row transition metals: variable hapticity of the seven-membered ring. MOLECULAR PHYSICS, 108(7-9), 883-894. doi:10.1080/00268970903530807

Xu, B., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2009). The Highly Unsaturated Dimetal Hexacarbonyls of Manganese and Rhenium: Alternatives to a Formal Metal-Metal Quintuple Bond. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 109(13), 3082-3092. doi:10.1002/qua.22150

Wang, H., Du, Q., Xie, Y., King, R. B., & III, S. H. F. (2010). The hapticity of cyclooctatetraene in its first row mononuclear transition metal carbonyl complexes: Several examples of octahapto coordination. JOURNAL OF ORGANOMETALLIC CHEMISTRY, 695(2), 215-225. doi:10.1016/j.jorganchem.2009.10.008

Gong, X., Li, Q. S., Xie, Y., King, R. B., & Schaefer, H. F. (2010). The Boronyl Ligand as a Member of the Isoelectronic Series BO ? CO ? NO+ :  Viable Cobalt Carbonyl Boranyl Derivatives?. Inorg. Chem., 49, 10820.

Bozkaya, U., Turney, J. M., Yamaguchi, Y., & III, S. H. F. (2010). The barrier height, unimolecular rate constant, and lifetime for the dissociation of HN2. JOURNAL OF CHEMICAL PHYSICS, 132(6). doi:10.1063/1.3310285

Wang, H., Sun, Z., Xie, Y., King, R. B., & III, S. H. F. (2010). Terminal versus bridging cyclobutadiene rings in binuclear nickel carbonyl derivatives: A cube-antiprism twist of the cyclobutadiene rings in the perpendicular structures. NEW JOURNAL OF CHEMISTRY, 34(9), 1885-1892. doi:10.1039/b9nj00721k

Zhang, Z., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2010). Stabilization of Binuclear Chromium Carbonyls by Substitution of Thiocarbonyl Groups for Carbonyl Groups: Nearly Linear Structures for Cr-2(CS)(2)(CO)(9). JOURNAL OF PHYSICAL CHEMISTRY A, 114(1), 486-497. doi:10.1021/jp9068587

Wu, Q., Simmonett, A. C., Yamaguchi, Y., Li, Q., & Schaefer, H. F. (2010). Silacyclopropenylidene and its Most Important SiC2H2 Isomers. J. Phys. Chem. C, 114, 5447.

Bundhun, A., Blowers, P., Ramasami, P., & Schaefer, H. F. (2010). Quantum Mechanical Modeling for the GeX2/GeHX + GeH4 Reactions (X=H, F, Cl, Br). J. Phys. Chem. A, 114, 4210.

Xu, L., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2010). Prospects for Making Organometallic Compounds with BF Ligands: Fluoroborylene Iron Carbonyls. INORGANIC CHEMISTRY, 49(3), 1046-1055. doi:10.1021/ic901964f

Zhang, X., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2010). Possibilities for Titanium-Titanium Multiple Bonding in Binuclear Cyclopentadienyltitanium Carbonyls: 16-Electron Metal Configurations and Four-Electron Donor Bridging Carbonyl Groups as Alternatives. INORGANIC CHEMISTRY, 49(4), 1961-1975. doi:10.1021/ic902395v

Evangelista, F. A., Prochnow, E., Gauss, J., & III, S. H. F. (2010). Perturbative triples corrections in state-specific multireference coupled cluster theory. JOURNAL OF CHEMICAL PHYSICS, 132(7). doi:10.1063/1.3305335

Hargis, J. C., III, S. H. F., Houk, K. N., & Wheeler, S. E. (2010). Noncovalent Interactions of a Benzo[a]pyrene Diol Epoxide with DNA Base Pairs: Insight into the Formation of Adducts of (+)-BaP DE-2 with DNA. JOURNAL OF PHYSICAL CHEMISTRY A, 114(4), 2038-2044. doi:10.1021/jp911376p

Shi, T. T., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2010). Neutral homoleptic tetranuclear iron carbonyls: why haven't they been synthesized as stable molecules?. NEW JOURNAL OF CHEMISTRY, 34(2), 208-214. doi:10.1039/b9nj00284g

Xu, B., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2010). Metal-Metal Quintuple and Sextuple Bonding in Bent Dimetallocenes of the Third Row Transition Metals. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6(3), 735-746. doi:10.1021/ct900564p

Zou, R., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2010). Metal-Metal Bonding in Binuclear Metal Carbonyls with Three Bridging Methylaminobis(difluorophosphine) Ligands: Iron, Cobalt, and Nickel Derivatives. INORGANIC CHEMISTRY, 49(5), 2280-2289. doi:10.1021/ic902133g

Xu, L., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2010). Major Difference between the Isoelectronic Fluoroborylene and Carbonyl Ligands: Triply Bridging Fluoroborylene Ligands in Fe-3(BF)(3)(CO)(9) Isoelectronic with Fe-3(CO)(12). INORGANIC CHEMISTRY, 49(6), 2996-3001. doi:10.1021/ic902511m

Lu, T., Hao, Q., Simmonett, A. C., Evangelista, F. A., Yamaguchi, Y., Fang, D. C., & Schaefer, H. F. (2010). Low-Lying Triplet States of Diphosphene and Diphosphinylidene. J. Phys. Chem. A, 114, 9617.

Cheng, Q., Gu, J., Compaan, K. R., & III, S. H. F. (2010). Hydroxyl Radical Reactions with Adenine: Reactant Complexes, Transition States, and Product Complexes. CHEMISTRY-A EUROPEAN JOURNAL, 16(39), 11848-11858. doi:10.1002/chem.201001236

Rasmussen, A. M., Lind, M. C., Kim, S., & III, S. H. F. (2010). Hydration of the Lowest Triplet States of the DNA/RNA Pyrimidines. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6(3), 930-939. doi:10.1021/ct900478c

Feng, X., Xie, C., Xie, Y., King, R. B., & III, S. H. F. (2010). Heptahapticity in Binuclear (Cycloheptatrienyl)molybdenum Carbonyl Derivatives: The Interplay between Ring Hapticity/Planarity and Metal-Metal Multiple Bonding. CHEMISTRY-AN ASIAN JOURNAL, 5(5), 1192-1201. doi:10.1002/asia.200900363

Gu, J., Xie, Y., & III, S. H. F. (2010). Guanine Nucleotides: Base-Centered and Phosphate-Centered Valence-Bound Radical Anions in Aqueous Solution. JOURNAL OF PHYSICAL CHEMISTRY B, 114(2), 1221-1224. doi:10.1021/jp911103f

Bundhun, A., Abdallah, H. H., Ramasami, P., & III, S. H. F. (2010). Germylenes: Structures, Electron Affinities, and Singlet-Triplet Gaps of the Conventional XGeCY3 (X = H, F, Cl, Br, and I; Y = F and Cl) Species and the Unexpected Cyclic XGeCY3 (Y = Br and I) Systems. JOURNAL OF PHYSICAL CHEMISTRY A, 114(50), 13198-13212. doi:10.1021/jp1078955

Li, G., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2010). Formation of a four-electron donor carbonyl group in the decarbonylation of the unsaturated H2C2Fe2(CO)(6) tetrahedrane as an alternative to an iron-iron triple bond. JOURNAL OF ORGANOMETALLIC CHEMISTRY, 695(2), 244-248. doi:10.1016/j.jorganchem.2009.10.005

Xu, L., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2010). Fe-3(BF)(3)(CO)(8) structures with face-semibridging fluoroborylene ligands and a bicapped tetrahedral Fe3B3 cluster isoelectronic with Os-6(CO)(18). NEW JOURNAL OF CHEMISTRY, 34(12), 2813-2821. doi:10.1039/c0nj00382d

Galabov, B., Koleva, G., III, S. H. F., & Schleyer, P. V. R. (2010). Electrophile Affinity: Quantifying Reactivity for the Bromination of Arenes. JOURNAL OF ORGANIC CHEMISTRY, 75(9), 2813-2819. doi:10.1021/jo902730g

Gu, J., Xie, Y., & III, S. H. F. (2010). Electron Attachment to Hydrated Oligonucleotide Dimers: Guanylyl-3 ',5 '-Cytidine and Cytidylyl-3 ',5 '-Guanosine. CHEMISTRY-A EUROPEAN JOURNAL, 16(17), 5089-5096. doi:10.1002/chem.200902977

Gu, J., Wong, N. B., Xie, Y., & Schaefer, H. F. (2010). Electron Attachment to a Hydrated DNA Duplex:  The Dinucleoside Phosphate Deoxyguanylyl – 3', 5' – Deoxycytidine. Chem. Eur. J., 16, 13155.

Li, N., Xie, Y., King, R. B., & III, S. H. F. (2010). Diverse Roles of Hydrogen in Rhenium Carbonyl Chemistry: Hydrides, Dihydrogen Complexes, and a Formyl Derivative. JOURNAL OF PHYSICAL CHEMISTRY A, 114(43), 11670-11680. doi:10.1021/jp103267v

Gong, X., Zhang, X., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2010). Dimerization of a fluorocarbyne complex to a tetrahedrane derivative: Fluorocarbyne and difluoroacetylene cobalt carbonyl complexes. DALTON TRANSACTIONS, 39(22), 5242-5253. doi:10.1039/b924689d

Simmonett, A. C., Wilke, J. J., III, S. H. F., & Kutzelnigg, W. (2010). Density cumulant functional theory: First implementation and benchmark results for the DCFT-06 model. JOURNAL OF CHEMICAL PHYSICS, 133(17). doi:10.1063/1.3503657

Li, G., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2010). Decarbonylation of As2Co2(CO)(6), a binuclear cobalt carbonyl derivative of diarsenic. INORGANICA CHIMICA ACTA, 363(10), 2089-2094. doi:10.1016/j.ica.2010.02.008

Allen, W. D., & Schaefer, H. F. (2010). Counterfactual Quantum Chemistry of Water. In R. M. Lynden-Bell, S. C. Morris, J. D. Barrow, J. L. Finney, & C. L. Harper (Eds.), Water and Life:  The Unique Properties of H2O (pp. 119-134). Taylor & Francis.

Sokolov, A. Y., & III, S. H. F. (2010). Coordination Properties of Bridging Diazene Ligands in Unusual Diiron Complexes. ORGANOMETALLICS, 29(15), 3271-3280. doi:10.1021/om100098t

Wang, H., Sun, Z., Xie, Y., King, R. B., & III, S. H. F. (2010). Chromium-Chromium Bonding in Binuclear Azulene Chromium Carbonyl Complexes. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, (32), 5161-5173. doi:10.1002/ejic.201000737

Cheng, Q., Simmonett, A. C., Evangelista, F. A., Yamaguchi, Y., & III, S. H. F. (2010). Characterization of the BNNO Radical. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6(6), 1915-1923. doi:10.1021/ct1001285

Delcorte, A., Schaefer, H. F., Winograd, N., & Zhiglei, L. (2010). Biography of Barbara J. Garrison. J. Phys. Chem. C, 114, 5241.

Zhang, Z., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2010). Binuclear Nickel Carbonyl Thiocarbonyls: Metal-Metal Multiple Bonds versus Four-Electron Donor Thiocarbonyl Groups. JOURNAL OF PHYSICAL CHEMISTRY A, 114(6), 2365-2375. doi:10.1021/jp910033v

Xu, L., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2010). Binuclear fluoroborylene manganese carbonyls. INORGANICA CHIMICA ACTA, 363(13), 3538-3549. doi:10.1016/j.ica.2010.07.013

Li, G., Li, Q. -S., Silaghi-Dumitrescu, I., King, R. B., & III, S. H. F. (2010). Binuclear cyclopentadienylcobalt sulfur and phosphinidene complexes Cp2Co2E2 (E = S, PX): Comparison with their Iron carbonyl analogues. JOURNAL OF ORGANOMETALLIC CHEMISTRY, 695(6), 804-808. doi:10.1016/j.jorganchem.2009.12.014

Zhang, Z., Li, Q. S., Xie, Y., King, R. B., & Schaefer, H. F. (2010). Binuclear Cyclopentadienyl Manganese Carbonyl Thiocarbonyls:  Four-Electron Bridging Thiocarbonyl Groups of Two Types and a Bridging Acetylenedithiolate Ligand. Eur. J. Inorg. Chem., 26, 4175.

Zhang, Z., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2010). Binuclear and Trinuclear Chromium Carbonyls with Linear Bridging Carbonyl Groups: Isocarbonyl versus Carbonyl Bonding of Carbon Monoxide Ligands. JOURNAL OF PHYSICAL CHEMISTRY A, 114(13), 4672-4679. doi:10.1021/jp911120y

Wu, Q., Hao, Q., Wilke, J. J., Simmonett, A. C., Yamaguchi, Y., Li, Q., . . . III, S. H. F. (2010). Anharmonic Vibrational Analysis for the Propadienylidene Molecule (H2C=C=C:). JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6(10), 3122-3130. doi:10.1021/ct100347r

Schaefer, H. (2010). Unknown Title. In Summer Lectures in Santiago:  Recent Developments in Quantum Chemistry. Santiago, Chile: Pontificia Universidad Catolica de Chile.

Li, G., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2009). (Acetylene)dicobalt Carbonyl Derivatives: Decarbonylation of the H2C2Co2(CO)(6) Tetrahedrane. ORGANOMETALLICS, 28(12), 3390-3394. doi:10.1021/om801211g

Hao, Q., Simmonett, A. C., Yamaguchi, Y., Fang, D. -C., & III, S. H. F. (2009). Structures and Energetics of H-6(+) Clusters. JOURNAL OF PHYSICAL CHEMISTRY A, 113(48), 13608-13620. doi:10.1021/jp905928u

Schaefer, H. (2009). Unknown Title. Berkeley, California: University of California at Berkeley.

Schaefer, H. (2009). Unknown Title. Chengdu, China: Southwest Jiaotong University.

Schaefer, H. (2009). Unknown Title. Chengdu, China: XiHua University.

Schaefer, H. (2009). Unknown Title. In Veritas Forum. Columbus, Ohio: Ohio State University.

Schaefer, H. (2009). Unknown Title. Hyderabad, India: Osmania University.

Schaefer, H. (2009). Unknown Title. Jaipur, India: University of Rajasthan.

Schaefer, H. (2009). Unknown Title. Mumbai, India: Indian Insitute of Technology Bombay.

Schaefer, H. (2009). Unknown Title. Amherst, Massachusetts: University of Massachusetts.

Schaefer, H. (2009). Unknown Title. San Antonio, Texas: Trinity University.

Schaefer, H. (2009). Unknown Title. In International Conference on Computational Methods in Science and Engineering (ICCMSE). Rhodes, Greece.

Schaefer, H. (2009). Unknown Title. West Lafayette, Indiana: Purdue University.

Schaefer, H. (2009). Unknown Title. Guangzhou, China: South China Normal University.

Schaefer, H. (2009). Unknown Title. Oswego, New York: State University of New York (SUNY).

Schaefer, H. (2009). Unknown Title. Guilin, China: Guangxi Normal University.

Prochnow, E., Evangelista, F. A., III, S. H. F., Allen, W. D., & Gauss, J. (2009). Analytic gradients for the state-specific multireference coupled cluster singles and doubles model. JOURNAL OF CHEMICAL PHYSICS, 131(6). doi:10.1063/1.3204017

Simmonett, A. C., Stibrich, N. J., Papas, B. N., III, S. H. F., & Allen, W. D. (2009). Barrier To Linearity and Anharmonic Force Field of the Ketenyl Radical. JOURNAL OF PHYSICAL CHEMISTRY A, 113(43), 11643-11650. doi:10.1021/jp9024365

Zhang, Z., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2009). Trinuclear Iron Carbonyl Thiocarbonyls: the Preference for Four- and Six-Electron Donor Bridging Thiocarbonyl Groups over Metal-Metal Multiple Bonding, while Satisfying the 18-Electron Rule. INORGANIC CHEMISTRY, 48(13), 6167-6177. doi:10.1021/ic900518s

Schaefer, H. (2009). Unknown Title. Holland, Michigan: Hope College.

Schaefer, H. (2009). Unknown Title. In Compute.  Discover.  Innovate.  International Conference on Computational Science. Baton Rouge, Louisiana: Louisiana State University.

Jaeger, H. M., Allen, W. D., Schaefer, H. F., Demaison, J., & Császár, A. G. (2009). Equilibrium Structures of the Two Most Stable Conformers of α-Alanine. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Durham, NC.

Wilke, J. J., Lind, M. C., III, S. H. F., Csaszar, A. G., & Allen, W. D. (2009). Conformers of Gaseous Cysteine. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5(6), 1511-1523. doi:10.1021/ct900005c

Schaefer, H. (2009). Unknown Title. Cluj-Napolca, Romania: Babes-Bolyai University.

Gu, J., Wang, J., Leszczynski, J., Xie, Y., & III, S. H. F. (2009). Reply to 'Comment on 'To stack or not to stack: Performance of a new density functional for the uracil and thymine dimers' [Chem. Phys. Lett. 459 (2008) 164]'. CHEMICAL PHYSICS LETTERS, 473(1-3), 209-210. doi:10.1016/j.cplett.2009.03.055

Evangelista, F. A., Simmonett, A. C., III, S. H. F., Mukherjee, D., & Allen, W. D. (2009). A companion perturbation theory for state-specific multireference coupled cluster methods. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11(23), 4728-4741. doi:10.1039/b822910d

Lyngdoh, R. H. D., & III, S. H. F. (2009). Elementary Lesions in DNA Subunits: Electron, Hydrogen Atom, Proton, and Hydride Transfers. ACCOUNTS OF CHEMICAL RESEARCH, 42(4), 563-572. doi:10.1021/ar800077q

Schaefer, H. (2009). Unknown Title. Smithfield, North Carolina: Johnston Community College.

Schaefer, H. (2009). Unknown Title. London, England: Imperial College, University of London.

Schaefer, H. (2009). Unknown Title. Bowling Green, Kentucky: Western Kentucky University.

Lind, M. C., Pickard, F. C., Ingels, J. B., Paul, A., Yamaguchi, Y., & III, S. H. F. (2009). Characterization of the HSiN - HNSi system in its electronic ground state. JOURNAL OF CHEMICAL PHYSICS, 130(10). doi:10.1063/1.3072711

Schaefer, H. (2009). Unknown Title. Guangzhou, China: South China Normal University.

Schaefer, H. (2009). Unknown Title. In Eleventh National Symposium of the Chemical Research Society of India. Pune, India: National Chemical Laboratory.

Schaefer, H. (2009). Unknown Title. Pune, India: Pune University.

Schaefer, H. (2009). Unknown Title. Pune, India: Abeda Inamdar College of Arts , Science, and Commerce.

Schaefer, H. (2009). Unknown Title. Punducherry, India: The Medical School, Pondicherry University.

Simmonett, A. C., III, S. H. F., & Allen, W. D. (2009). Enthalpy of formation and anharmonic force field of diacetylene. JOURNAL OF CHEMICAL PHYSICS, 130(4). doi:10.1063/1.3054917

Cheng, Q., Evangelista, F. A., Simmonett, A. C., Yamaguchi, Y., & III, S. H. F. (2009). Water Dimer Radical Cation: Structures, Vibrational Frequencies, and Energetics. JOURNAL OF PHYSICAL CHEMISTRY A, 113(49), 13779-13789. doi:10.1021/jp907715a

Wang, H., Xie, Y., King, R. B., & III, S. H. F. (2009). Vanadium Carbonyl Nitrosyl Compounds: The Carbonyl Nitrosyl Chemistry of an Oxophilic Early Transition Metal. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, (12), 1647-1656. doi:10.1002/ejic.200801175

Zhang, Z., Li, Q. S., Xie, Y., King, R. B., & Schaefer, H. F. (2009). Trinuclear Iron Carbonyl Thiocarbonyls:  The Preference for Four- and Six-Electron Donor Bridging Thiocarbonyls Over Metal-Metal Bonding, While Satisfying the 18-Electron Rule. Inorg Chem, 28, 3396.

Wheeler, S. E., & III, S. H. F. (2009). Thermochemistry of the HOSO Radical, a Key Intermediate in Fossil Fuel Combustion. JOURNAL OF PHYSICAL CHEMISTRY A, 113(24), 6779-6788. doi:10.1021/jp9029387

Jaeger, H. M., III, S. H. F., & Dykstra, C. E. (2009). The N-2-benzene tethered top. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 895(1-3), 168-171. doi:10.1016/j.theochem.2008.11.025

Xu, B., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2009). The Interplay Between Metal-Metal Bonds, Four-Electron Donor Carbonyl Groups, and Five-Electron Donor Nitrosyl Groups in Highly Unsaturated Binuclear Rhenium Carbonyl Nitrosyls. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 109(10), 2273-2285. doi:10.1002/qua.22171

Wannere, C. S., Rzepa, H. S., Rinderspacher, B. C., Paul, A., Allan, C. S. M., III, S. H. F., & Schleyer, P. V. R. (2009). The Geometry and Electronic Topology of Higher-Order Charged Mobius Annulenes. JOURNAL OF PHYSICAL CHEMISTRY A, 113(43), 11619-11629. doi:10.1021/jp902176a

Liu, X. -M., Wang, C. -Y., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2009). The Diversity of Difluoroacetylene Coordination Modes Obtained by Coupling Fluorocarbyne Ligands on Binuclear Manganese Carbonyl Sites. CHEMISTRY-A EUROPEAN JOURNAL, 15(22), 5520-5530. doi:10.1002/chem.200802754

Hao, Q., Simmonett, A. C., Yamaguchi, Y., Fang, D. C., & Schaefer, H. F. (2009). Structures and Energetiecs of H+6 Clusters. J Phys Chem A, 113, 13508.

Feng, X., Li, Q., Gu, J., Cotton, F. A., Xie, Y., & III, S. H. F. (2009). Perfluorinated Polycyclic Aromatic Hydrocarbons: Anthracene, Phenanthrene, Pyrene, Tetracene, Chrysene, and Triphenylene. JOURNAL OF PHYSICAL CHEMISTRY A, 113(5), 887-894. doi:10.1021/jp809110f

Liu, X. -M., Wang, C. -Y., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2009). Mononuclear and binuclear manganese carbonyl hydrides: the preference for bridging hydrogens over bridging carbonyls. DALTON TRANSACTIONS, (19), 3774-3785. doi:10.1039/b822913a

Gong, X., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2009). Mononuclear and binuclear cobalt carbonyl nitrosyls: comparison with isoelectronic nickel carbonyls. NEW JOURNAL OF CHEMISTRY, 33(10), 2090-2101. doi:10.1039/b908030a

Zhang, Z., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2009). Iron Carbonyl Thiocarbonyls: Effect of Substituting a Thiocarbonyl Group for a Carbonyl Group in Mononuclear and Binuclear Iron Carbonyl Derivatives. INORGANIC CHEMISTRY, 48(5), 1974-1988. doi:10.1021/ic8016276

Pu, Z., Li, Q. -S., Xie, Y., & III, S. H. F. (2009). Hypervalent molecules, sulfuranes, and persulfuranes: review and studies related to the recent synthesis of the first persulfurane with all substituents carbon-linked. THEORETICAL CHEMISTRY ACCOUNTS, 124(3-4), 151-159. doi:10.1007/s00214-009-0621-1

Xu, B., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2009). Heptacarbonyldiosmium and Hexacarbonyldiosmium: Two Highly Unsaturated Binuclear Osmium Carbonyls. CROATICA CHEMICA ACTA, 82(1), 207-218. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000273016000023&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Bundhun, A., Ramasami, P., & III, S. H. F. (2009). Germylene Energetics: Electron Affinities and Singlet-Triplet Gaps of GeX2 and GeXY Species (X, Y = H, CH3, SiH3, GeH3, F, Cl, Br, I). JOURNAL OF PHYSICAL CHEMISTRY A, 113(28), 8080-8090. doi:10.1021/jp900735w

Peng, B., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2009). From two-electron via four-electron to six-electron donor carbonyl groups in trinuclear derivatives of the oxophilic metal niobium. DALTON TRANSACTIONS, (19), 3748-3755. doi:10.1039/b819180h

Lyngdoh, R. H. D., & Schaefer, H. F. (2009). Elementary Lesions in DNA Subunits:  EleElementary Lesions in DNA Subunits:  Electron, Hydrogen Atom, Proton and Hydride Transfersctron, Hydrogen Atom, Proton and Hydride Transfers. Accounts Chem Res, 42, 563.

Koleva, G., Galabov, B., Wu, J. I., III, S. H. F., & Schleyer, P. V. R. (2009). Electrophile Affinity: A Reactivity Measure for Aromatic Substitution. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131(41), 14722-14727. doi:10.1021/ja902194y

Gu, J., Xie, Y., & III, S. H. F. (2009). Electron attachment to oligonucleotide dimers in water: Microsolvation-assisted base-stacking forms. CHEMICAL PHYSICS LETTERS, 473(4-6), 213-219. doi:10.1016/j.cplett.2009.03.032

Peng, B., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2009). Electron accepting abilities of arylborane derivatives: Effect of fluorine substituents. CHEMICAL PHYSICS, 356(1-3), 171-176. doi:10.1016/j.chemphys.2008.10.050

Liu, X. -M., Wang, C. -Y., Lu, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2009). Effect of Hydrogen Atoms on the Structures of Trinuclear Metal Carbonyl Clusters: Trinuclear Manganese Carbonyl Hydrides. INORGANIC CHEMISTRY, 48(10), 4580-4591. doi:10.1021/ic802413c

Lu, T., Simmonett, A. C., Evangelista, F. A., Yamaguchi, Y., & III, S. H. F. (2009). Diphosphene and Diphosphinylidene. JOURNAL OF PHYSICAL CHEMISTRY A, 113(47), 13227-13236. doi:10.1021/jp904028a

Xu, B., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2009). Dimetallocene Carbonyls of the Third-Row Transition Metals: The Quest for High-Order Metal-Metal Multiple Bonds. JOURNAL OF PHYSICAL CHEMISTRY A, 113(45), 12470-12477. doi:10.1021/jp903467q

Jaeger, H. M., & III, S. H. F. (2009). Characterizing Radiation-Induced Oxidation of DNA by Way of the Monohydrated Guanine-Cytosine Radical Cation. JOURNAL OF PHYSICAL CHEMISTRY B, 113(23), 8142-8148. doi:10.1021/jp900444k

Lind, M. C., Pickard, F. C., Ingels, J. B., Jaeger, H. M., Paul, A., Yamaguchi, Y., & Schaefer, H. F. (2009). Characterization of the HSiN – HNSi System in its Ground Electronic State. J Chem Phys, 130, 104301.

Li, G., Li, Q. S., Silaghi-Dumitrescu, I., King, R. B., & Schaefer, H. F. (2009). Butterfly and Rhombus Structures for Binuclear Cobalt Sulfur and Phosphinidene Complexes of the Type Co2(CO)6E2 (E = S, PX):  Comparison with their Iron Carbonyl Analogues. J Chem Soc Dalton, 10447.

Li, G., Li, Q. -S., Silaghi-Dumitrescu, I., King, R. B., & III, S. H. F. (2009). Butterfly and rhombus structures for binuclear cobalt carbonyl sulfur and phosphinidene complexes of the type Co-2(CO)(6)E-2 (E = S, PX). DALTON TRANSACTIONS, (47), 10474-10480. doi:10.1039/b913117e

Feng, X., Xie, C., Liu, Z., Xie, Y., King, R. B., & III, S. H. F. (2009). Binuclear homoleptic rhodium carbonyls: Structures, energetics, and vibrational spectra. DALTON TRANSACTIONS, (14), 2599-2608. doi:10.1039/b814580f

Zhang, X., Li, Q. -S., Ge, M., Xie, Y., King, R. B., & Schaefer, H. F. (2009). Binuclear Cyclopentadienylmolybdenum Carbonyl Derivatives: Where is the Missing Mo=Mo Double-Bonded Species Cp2Mo2(CO)(5)?. ORGANOMETALLICS, 28(9), 2818-2829. doi:10.1021/om801170e

Zhang, X., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2009). Binuclear Cyclopentadienylmetal Carbonyl Derivatives of the Oxophilic Metal Niobium. ORGANOMETALLICS, 28(22), 6410-6424. doi:10.1021/om900332k

Zhang, Z., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2009). Binuclear Cobalt Thiocarbonyl Carbonyl Derivatives: Comparison with Homoleptic Binuclear Cobalt Carbonyls. INORGANIC CHEMISTRY, 48(13), 5973-5982. doi:10.1021/ic9003824

Bera, P. P., Lee, T. J., & III, S. H. F. (2009). Are isomers of the vinyl cyanide ion missing links for interstellar pyrimidine formation?. JOURNAL OF CHEMICAL PHYSICS, 131(7). doi:10.1063/1.3206298

McCarthy, M. C., Thaddeus, P., Wilke, J. J., & III, S. H. F. (2009). A laboratory and theoretical study of protonated carbon disulfide, HSCS+. JOURNAL OF CHEMICAL PHYSICS, 130(23). doi:10.1063/1.3137057

Schaefer, H. (2009). Unknown Title. In Wilberforce Conferece. Lansdowne, Virginia.

Schaefer, H. (2009). Unknown Title. Santiago, Chile: Pontificia Universidad Catolica Chile.

Yan, B., Xie, Y., King, R. B., & III, S. H. F. (2009). (Cyclopentadienyl)nitrosyhnanganese Compounds: The Original Molecules Containing Bridging Nitrosyl Groups. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, (26), 3982-3992. doi:10.1002/ejic.200900621

Schaefer, H. (2008). Unknown Title. In Gas Phase Ion Spectroscopy:  State of the Art and Perspectives. Kloster Eberbach, Germany.

Schaefer, H. (2008). Unknown Title. In Sason Shaik Conference. Jerusalem, Israel: Lise Meitner-Minerva Center for Computational Quantum Chemistry, Hewbrew University.

Wang, Y., Xie, Y., Wei, P., King, R. B., III, S. H. F., Schleyer, P. V. R., & Robinson, G. H. (2008). Carbene-Stabilized Diphosphorus. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130(45), 14970-+. doi:10.1021/ja807828t

Wang, H., Xie, Y., King, R. B., & III, S. H. F. (2008). Formal chromium-chromium triple bonds and bent rings in the binuclear cycloheptatrienylchromium carbonyls (C(7)H(7))(2)Cr(2)(CO)(n) (n = 6, 5, 4, 3, 2, 1, 0): A density functional theory study. JOURNAL OF ORGANOMETALLIC CHEMISTRY, 693(20), 3201-3212. doi:10.1016/j.jorganchem.2008.06.036

Schaefer, H. (2008). Unknown Title. Shillong, India: North-Eastern Hill University.

Schaefer, H. (2008). Unknown Title. Shillong, India: St. Anthony's College.

Evangelista, F., Allen, W. D., & Schaefer, H. (2008). Perturbative Triples Correction for State-Specific Multireference Coupled Cluster. In 8th World Congress of the World Association of Theoretical and Computational Chemists (WATOC). Sydney, Australia: WATOC.

Simmonett, A., Allen, W. D., & Schaefer, H. (2008). The Enthalpy of Formation and Anharmonic Force Field of Diacetylene. In 8th World Congress of the World Association of Theoretical and Computational Chemists (WATOC). Sydney, Australia: WATOC.

Schaefer, H. (2008). Unknown Title. In Eighth Triennial Congress of the World Association of Theoretical and Computational Chemists. Sydney, Australia: World Association of Theoretical and Computational Chemists.

Schaefer, H. (2008). Unknown Title. In The Latsis Conference:  Intramolecular Dynamics, Symmetry, and Spectroscopy. Zurich: ETH.

Schaefer, H. (2008). Unknown Title. Brisbane, Australia: University of Queensland.

Wang, Y., Xie, Y., Wei, P., King, R. B., III, S. H. F., Schleyer, P. V. R., & Robinson, G. H. (2008). A stable silicon(0) compound with a Si=Si double bond. SCIENCE, 321(5892), 1069-1071. doi:10.1126/science.1160768

Vergenz, R. A., Dornshuld, E. V., Mourad, R., Carrasquillo, M. A., Vickers, J. W., & III, S. H. F. (2008). PHYS 535-Mechanism for aqueous glycine condensation. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Vol. 236. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000270256307426&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Schaefer, H. (2008). Unknown Title. In Twentieth International Conference on Chemical Education. Mauritius: Pointe Aux Piments.

Schaefer, H. (2008). Unknown Title. Ann Arbor, Michigan: University of Michigan.

Li, Q. -S., Pu, Z., Xie, Y., Schleyer, P. V. R., & Schaefer, H. F. (2008). Potential energy surfaces for all-trans P(5)H(6)(+) and P(5)Me(6)(+) may be less complicated than anticipated. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130(29), 9380-9385. doi:10.1021/ja800177p

Schaefer, H. (2008). Unknown Title. In Ernest R. Davidson Conference, Sixth Congress of the International Society of Theoretical Chemical Physics. Vancouver, British Columbia: University of British Columbia.

Galabov, B., Nikolova, V., Wilke, J. J., III, S. H. F., & Allen, W. D. (2008). Origin of the S(N)2 benzylic effect. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130(30), 9887-9896. doi:10.1021/ja802246y

Czako, G., Matyus, E., Simmonett, A. C., Csaszar, A. G., III, S. H. F., & Allen, W. D. (2008). Anchoring the absolute proton affinity scale. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 4(8), 1220-1229. doi:10.1021/ct800082r

Schaefer, H. (2008). Unknown Title. Karlsruhe, Germany: University of Karlsruhe.

Schaefer, H. (2008). Unknown Title. Vienna, Austria: University of Vienna.

Schaefer, H. (2008). Unknown Title. In European Scientific Network. Budapest, Hungary: Budapest, Hungary.

Speakman, L., Turney, J., Schaefer, H., & Allen, W. D. (2008). The SiC2 Saga Continues: Revised Barrier to Linearity, Equilibrium Structures, Fundamental Frequencies, and Enthalpy of Formation. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Tuscaloosa, Alabama: SETCA and University of Alabama.

Wilke, J., Schaefer, H., & Allen, W. D. (2008). The Subtleties of ROHF References in F12 Methods: Things You Take for Granted in Closed Shell MP2. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Tuscaloosa, Alabama: SETCA and University of Alabama.

Zhang, X., Lia, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2008). A carbonyl group bridging four metal atoms in a homoleptic carbonylmetal cluster: The remarkable case of Co-4(CO)(11). EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, (13), 2158-2164. doi:10.1002/ejic.200800107

Schaefer, H. (2008). Unknown Title. Zuirch, Switzerland: Swiss Federal Institute of Technology.

Wang, H., Xie, Y., King, R. B., & III, S. H. F. (2008). Binuclear iron carbonyl nitrosyls: Bridging nitrosyls versus bridging carbonyls. INORGANIC CHEMISTRY, 47(8), 3045-3055. doi:10.1021/ic702077s

Schaefer, H. (2008). Unknown Title. In Computational Spectroscopy, 235th National Meeting. New Orleans, Louisiana: American Chemical Society.

III, S. H. F. (2008). PHYS 89-Contemporary computational spectroscopy. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Vol. 235. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000271775108779&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Allen, W. D., Evangelista, F. A., Simmonett, A. C., & III, S. H. F. (2008). PHYS 119-Methodological advances in state-specific multireference coupled cluster theory: Applications to benzynes, antiaromatics, novel carbenes, and benchmark systems. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Vol. 235. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000271775108642&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

King, R. B., Wang, H., Xie, Y., & III, S. H. F. (2008). INOR 898-Comparison of isoelectronic binuclear benzenemanganese, cyclopentadienyliron, and cyclobutadienecobalt carbonyls. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Vol. 235. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000271775105439&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Dicke, J. W., III, S. H. F., & Stibrich, N. J. (2008). CHED 1052-V(CO)(7)(+): A capped octahedral structure completes the 18-electron rule. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Vol. 235. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000271775101833&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Sreeruttun, R. K., Rarnasami, P., Wannere, C. S., Simmonett, A. C., & III, S. H. F. (2008). pi and alpha-phenylethynyl radicals and their isomers o-, m-, and p-ethynylphenyl: Structures, energetics, and electron affinities. JOURNAL OF PHYSICAL CHEMISTRY A, 112(13), 2838-2845. doi:10.1021/jp0763329

Evangelista, F. A., Simmonett, A. C., Allen, W. D., III, S. H. F., & Gauss, J. (2008). Triple excitations in state-specific multireference coupled cluster theory: Application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems. JOURNAL OF CHEMICAL PHYSICS, 128(12). doi:10.1063/1.2834927

Schaefer, H. (2008). Unknown Title. In 22nd Austin Conference on Molecular Structure. Austin, Texas: University of Texas.

Schaefer, H. (2008). Unknown Title. New York City, New York: The King's College.

Schaefer, H. (2008). Unknown Title. Athens, Georgia: University of Georgia.

Wang, Y., Quillian, B., Wei, P., Xie, Y., Wannere, C. S., King, R. B., . . . Robinson, G. H. (2008). Planar, twisted, and trans-bent: Conformational flexibility of neutral diborenes. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130(11), 3298-+. doi:10.1021/ja800257j

Wheeler, S. E., Allen, W. D., & III, S. H. F. (2008). On the convergence of Z-averaged perturbation theory. JOURNAL OF CHEMICAL PHYSICS, 128(7). doi:10.1063/1.2828523

Wilke, J. J., Allen, W. D., & III, S. H. F. (2008). Establishment of the C2H5+O-2 reaction mechanism: A combustion archetype. JOURNAL OF CHEMICAL PHYSICS, 128(7). doi:10.1063/1.2827133

Schaefer, H. (2008). Unknown Title. In TECHFEST, An International Science and Technology Congress. Bombay, Mumbai, India: Indian Institute of Technology.

Zhang, X., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2008). Unsaturated binuclear cyclopentadienylmanganese carbonyl derivatives related to cymantrene. ORGANOMETALLICS, 27(1), 61-66. doi:10.1021/om7006453

Evangelista, F., Simmonett, A., Allen, W. D., Schaefer, H., & Gauss, J. (2008). Triple Excitations in State-Specific Multireference Coupled Cluster Theory. In International Symposium on Atomic, Molecular and Optical Science & High Performance Computing: A Seamless Frontier. Kolkata, India: Indian Association for the Cultivation of Science.

Carter, S., Handy, N. C., Yamaguchi, Y., Turney, J. M., & III, S. H. F. (2008). Vibrational energy levels for the electronic ground state of the diazocarbene (CNN) molecule. MOLECULAR PHYSICS, 106(2-4), 357-365. doi:10.1080/00268970701834658

Dicke, J. W., Stibrich, N. J., & III, S. H. F. (2008). V(CO)(7)(+): A capped octahedral structure completes the 18-electron rule. CHEMICAL PHYSICS LETTERS, 456(1-3), 13-18. doi:10.1016/j.cplett.2008.03.017

King, R. B., Schaefer, H. F., Xie, Y., Li, Q. -S., Zhang, X., & Wang, H. (2008). UNSATURATION IN BINUCLEAR FIRST ROW CYCLOPENTADIENYLMETAL CARBONYLS AS STUDIED BY DENSITY FUNCTIONAL THEORY. STUDIA UNIVERSITATIS BABES-BOLYAI CHEMIA, 53(2), 29-35. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000263940500004&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Wang, H., Xie, Y., King, R. B., & III, S. H. F. (2008). Unsaturation in binuclear cyclobutadiene iron carbonyls: Triplet structures, four-electron bridging carbonyl groups, and perpendicular structures. ORGANOMETALLICS, 27(13), 3113-3123. doi:10.1021/om701246h

Wang, H., Xie, Y., King, R. B., & III, S. H. F. (2008). Unsaturation in binuclear benzene manganese carbonyls: Comparison with isoelectronic cyclopentadienyliron and cyclobutadienecobalt derivatives. ORGANOMETALLICS, 27(18), 4572-4579. doi:10.1021/om701007h

Peng, B., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2008). Unsaturated trinuclear ruthenium carbonyls: large structural differences between analogous carbonyl derivatives of the first, second, and third row transition metals. DALTON TRANSACTIONS, (48), 6977-6986. doi:10.1039/b810710f

Xu, B., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2008). Unsaturated binuclear cyclopentadienylrhenium carbonyl derivatives: Metal-metal multiple bonds and agostic hydrogen atoms. INORGANIC CHEMISTRY, 47(15), 6779-6790. doi:10.1021/ic800403p

Xu, B., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2008). Unsaturated Binuclear Cyclopentadienylosmium Carbonyl Derivatives: Comparison with Their Iron Analogues. ORGANOMETALLICS, 27(22), 5921-5928. doi:10.1021/om800649r

Schaefer, H. F., King, R. B., Xie, Y., Li, Q. S., & Zhang, X. (2008). Unsaturated Binuclear Cyclopentadienylmanganese Carbonyl Derivatives Related to Cymantrene. J. Amer. Chem. Soc., 129, 12412.

Zhou, R., Li, Q. S., Xie, Y., King, R. B., & Schaefer, H. F. (2008). Unexpected Direct Iron-Fluorine Bonds in Trifluorophosphine Iron Complexes:  An Alternative to Bridging Trifluorophosphine and Difluorophosphido Groups. Chem. Eur. J., 14, 1149.

Zou, R., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. E. (2008). Unexpected Direct Iron-Fluorine Bonds in Trifluorophosphane Iron Complexes: An Alternative to Bridging Trifluorophosphane and Difluorophosphido Groups. CHEMISTRY-A EUROPEAN JOURNAL, 14(35), 11149-11157. doi:10.1002/chem.200801248

Speakman, L. D., Turney, J. M., & III, S. H. F. (2008). Toward the observation of quartet states of the ozone radical cation: Insights from coupled cluster theory. JOURNAL OF CHEMICAL PHYSICS, 128(21). doi:10.1063/1.2924128

Gu, J., Wang, J., Leszczynski, J., Xie, Y., & III, S. H. F. (2008). To stack or not to stack: Performance of a new density functional for the uracil and thymine dimers. CHEMICAL PHYSICS LETTERS, 459(1-6), 164-166. doi:10.1016/j.cplett.2008.05.049

Timoshkin, A. Y., & III, S. H. F. (2008). Theoretical Studies of [MYR2](n) Isomers (M = B, Al, Ga; Y = N, P, As; R = H, CH3): Structures and Energetics of Monomeric and Dimeric Compounds (n=1, 2). JOURNAL OF PHYSICAL CHEMISTRY A, 112(50), 13180-13196. doi:10.1021/jp801799f

Li, Q. S., Pu, Z., Xie, Y., & Schaefer, H. F. (2008). The Potential Surfaces for P5H+6 and P5(ME)+6 May be less complicated than Aniticipated. J. Amer. Chem. Soc, 130, 9380.

Sreeruttun, R. K., Ramasami, P., Wannere, C. S., Simmonett, A. C., & Schaefer, H. F. (2008). The p- and s- Phenylethynyl Radicals and their Isomers o-, m-, and p- Ethynylphenyl:  Strcutrues, Energetics, and Electron Affinities. J. Phys. Chem. A., 112, 2838.

King, R. B., Schaefer, H. F., Liu, Z., Li, Q. -S., & Xie, Y. (2008). The oxophilicity of vanadium in unsaturated homoleptic binuclear vanadium carbonyl structures. JOURNAL OF ORGANOMETALLIC CHEMISTRY, 693(8-9), 1502-1509. doi:10.1016/j.jorganchem.2007.10.058

Kim, S., Lind, M. C., & III, S. H. F. (2008). Structures and energetics of the deprotonated adenine-uracil base pair, including proton-transferred systems. JOURNAL OF PHYSICAL CHEMISTRY B, 112(11), 3545-3551. doi:10.1021/jp711518n

Liu, Y., Yang, P., Yu, J., Yang, X. -J., Zhang, J. D., Chen, Z., . . . Wu, B. (2008). Sodium and Magnesium Complexes with Dianionic alpha-Diimine Ligands. ORGANOMETALLICS, 27(22), 5830-5835. doi:10.1021/om800554q

Hargis, J. C., Evangelista, F. A., Ingels, J. B., & III, S. H. F. (2008). Short Intramolecular Hydrogen Bonds: Derivatives of Malonaldehyde with Symmetrical Substituents. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130(51), 17471-17478. doi:10.1021/ja8060672

Galabov, B., Ilieva, S., Hadjieva, B., Atanasov, Y., & III, S. H. F. (2008). Predicting reactivities of organic molecules. Theoretical and experimental studies on the aminolysis of phenyl acetates. JOURNAL OF PHYSICAL CHEMISTRY A, 112(29), 6700-6707. doi:10.1021/jp8007514

Hoffmann, R., Schleyer, P. V. R., & III, S. H. F. (2008). Predicting molecules - More realism, please!. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 47(38), 7164-7167. doi:10.1002/anie.200801206

Xu, B., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2008). Mononuclear and Binuclear Rhenium Carbonyl Nitrosyls: Comparison with Their Manganese Analogues. INORGANIC CHEMISTRY, 47(21), 9836-9847. doi:10.1021/ic800681y

Song, G. -L., Li, Z. H., Liu, Z. -P., Cao, X. -M., Wang, W., Fan, K. -N., . . . III, S. H. F. (2008). Local Hybrid Divide-and-Conquer Method for the Computation of Medium and Large Molecules. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 4(12), 2049-2056. doi:10.1021/ct800265p

Fortman, G. C., Isrow, D., McDonough, J. E., Schleyer, P. V. R., III, S. H. F., Scott, B., . . . Hoff, C. D. (2008). Kinetic and thermodynamic studies of the reactivity of (trimethylsilyl)diazomethane with HMo(CO)(3)(C(5)R(5)) (R = H, Me). Estimation of the Mo-N(2)CH(2)SiMe(3) bond strength and experimental determination of the enthalpy of formation of (trimethylsilyl)diazomethane. ORGANOMETALLICS, 27(19), 4873-4884. doi:10.1021/om800336p

Xu, B., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2008). Homoleptic tetranuclear osmium carbonyls: from the rhombus via the butterfly to the tetrahedron. DALTON TRANSACTIONS, (10), 1366-1374. doi:10.1039/b716392d

Xu, B., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2008). Homoleptic mononuclear and binuclear osmium carbonyls Os(CO)(n) (n=3-5) and OS2(CO)(n) (n=8, 9): Comparison with the iron analogues. INORGANIC CHEMISTRY, 47(9), 3869-3878. doi:10.1021/ic800019n

Timoshkin, A. Y., & III, S. H. F. (2008). From charge transfer complexes to nanorods. JOURNAL OF PHYSICAL CHEMISTRY C, 112(36), 13816-13836. doi:10.1021/jp801609z

Wang, H., Xie, Y., King, R. B., & Schaefer, H. F. (2008). Formal Chromium-Chromium Triple Bonds and Bent Rings in Binuclear Cycloheptatrienylchromium Carbonyls. J. Organomet. Chem., 693, 3201.

Zhang, J. D., Chen, Z., & Schaefer, H. F. (2008). Electron attachment to the hydrogenated Watson-Crick guanine cytosine base pair (GC+H): Conventional and proton-transferred structures. JOURNAL OF PHYSICAL CHEMISTRY A, 112(27), 6217-6226. doi:10.1021/jp711958p

Yu, J., Yang, X. -J., Liu, Y., Pu, Z., Li, Q. -S., Xie, Y., . . . Wu, B. (2008). Dinuclear versus Mononuclear Zinc Compounds from Reduction of LZnCl2 (L = alpha-Diimine Ligands): Effects of the Ligand Substituent, Reducing Agent, and Solvent. ORGANOMETALLICS, 27(22), 5800-5805. doi:10.1021/om800405m

Zhang, X., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2008). Dimetallocene carbonyls: The limits of the 18-electron rule and metal-metal multiple bonding in highly unsaturated molecules of the early transition metals. JOURNAL OF MOLECULAR STRUCTURE, 890(1-3), 184-191. doi:10.1016/j.molstruc.2008.03.032

Galabov, B., Kim, S., Xie, Y., III, S. H. F., Leininger, M. L., & Durig, J. R. (2008). Conformations of allyl amine: Theory vs experiment. JOURNAL OF PHYSICAL CHEMISTRY A, 112(10), 2120-2124. doi:10.1021/jp710585q

Zhang, J. D., Chen, Z., King, R. B., & III, S. H. F. (2008). Comparison of isoelectronic heterometallic and homometallic binuclear cyclopentadienylmetal carbonyls: The iron-nickel vs. the dicobalt systems. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, (8), 1219-1225. doi:10.1002/ejic.200701065

Bera, P. P., Yamaguchi, Y., & III, S. H. F. (2008). Born-oppenheimer symmetry breaking in the (C)over-tilde state of NO2: Importance of static and dynamic correlation effects. JOURNAL OF PHYSICAL CHEMISTRY A, 112(12), 2669-2676. doi:10.1021/jp077561y

Luo, Q., Li, Q. -S., Yu, Z. H., Xie, Y., King, R. B., & III, S. H. F. (2008). Bonding of seven carbonyl groups to a single metal atom: Theoretical study of M(CO)(n) (M = Ti, Zr, Hf; n=7, 6, 5, 4). JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130(24), 7756-7765. doi:10.1021/ja8003655

Sokolov, A. Y., Stibrich, N. J., & III, S. H. F. (2008). BO3 MOLECULAR STRUCTURES: EXAMPLES OF THE IMPORTANCE OF ELECTRON CORRELATION. COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, 73(11), 1495-1508. doi:10.1135/cccc20081495

Wang, H., Xie, Y., King, R. B., & III, S. H. F. (2008). Bis(cycloheptatrienyl) derivatives of the first-row transition metals: Variable hapticity of the cycloheptatrienyl ring. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, (23), 3698-3708. doi:10.1002/ejic.200800299

Xu, B., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2008). Binuclear manganese and rhenium carbonyls M(2)(CO)(n) (n=10, 9, 8, 7): comparison of first row and third row transition metal carbonyl structures. DALTON TRANSACTIONS, (18), 2495-2502. doi:10.1039/b715211f

Wang, H., Xie, Y., King, R. B., & Schaefer, H. F. (2008). Binuclear Iron Carbonyl Nitrosyls versus Bridging Carbonyls. Inorganic Chemistry, 47, 3045.

Zhang, X., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2008). Beyond the metal-metal triple bond in binuclear cyclopentadienylchromium carbonyl chemistry. DALTON TRANSACTIONS, (35), 4805-4810. doi:10.1039/b805383a

Hoffmann, R., Schleyer, P. V., & Schaefer, H. F. (2008). An Appeal for More Realism in the Matter of Predicting Molecules. Angew. Chem. Int. Ed., 47, 7164.

Zhang, X., Li, Q., Xie, Y., King, R. B., & Schaefer, H. F. (2008). A Carbonyl Group Bridging Four Metal Atoms in a Cluster:  The Remarkable Case of Co4(CO)11. European Journal of Inorganic Chemistry, 2158.

Schaefer, H. (2008). Unknown Title. In St. Albert's College. Ernakulam, India: Mahatma Gandhi University.

Schaefer, H. (2008). Unknown Title. Augusta, Georgia: Medical College of Georgia.

Schaefer, H. (2008). Unknown Title. Trivandrum, India: Rajiv Gandhi Centre for Biotechnology.

Schaefer, H. (2008). Unknown Title. In Distinguished Lecture Series. Kochi, India: Rajagiri School of Engineering and Technology.

Fortman, G. C., Kegl, T., Li, Q. -S., Zhang, X., III, S. H. F., Xie, Y., . . . Hoff, C. D. (2007). Spectroscopic detection and theoretical confirmation of the role of Cr-2(CO)(5)(C5R5)(2) and center dot Cr(CO)(2)(ketene)(C5R5) as intermediates in carbonylation of N=N=CHSiMe3 to O=C=CHSiMe3 by center dot Cr(CO)(3)(C5R5) (R = h, CH3). JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 129(46), 14388-14400. doi:10.1021/ja075008o

Bera, P. P., Yamaguchi, Y., & III, S. H. F. (2007). Low-lying quartet electronic states of nitrogen dioxide. JOURNAL OF CHEMICAL PHYSICS, 127(17). doi:10.1063/1.2780149

Gu, J., Xie, Y., & III, S. H. F. (2007). Electron attachment induced proton transfer in a DNA nucleoside pair: 2 '-deoxyguanosine-2 '-deoxycytidine. JOURNAL OF CHEMICAL PHYSICS, 127(15). doi:10.1063/1.2780148

Paul, A., Yamaguchi, Y., & III, S. H. F. (2007). Coupled cluster investigation on the low-lying electronic states of CuCN and CuNC and the ground state barrier to isomerization. JOURNAL OF CHEMICAL PHYSICS, 127(15). doi:10.1063/1.2784393

Kim, S., & III, S. H. F. (2007). Effects of microsolvation on the adenine-uracil base pair and its radical anion: Adenine-uracil mono- and dihydrates. JOURNAL OF PHYSICAL CHEMISTRY A, 111(41), 10381-10389. doi:10.1021/jp072727g

Wang, Y., Quillian, B., Wei, P., Wannere, C. S., Xie, Y., King, R. B., . . . Robinson, G. H. (2007). A stable neutral diborene containing a B = B double bond. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 129(41), 12412-+. doi:10.1021/ja075932i

Bera, P. P., Schleyer, P. V., & III, S. H. F. (2007). Periodane: A wealth of structural possibilities revealed by the kick procedure. In INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY Vol. 107 (pp. 2220-2223). doi:10.1002/qua.21322

King, R. B., Wang, H., Xie, Y., & III, S. H. F. (2007). Binuclear metal carbonyl nitrosyls: Comparison with isoelectronic metal carbonyl derivatives. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 234. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000207593908775&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Gu, J., Xie, Y., & III, S. H. F. (2007). Electron attachment to DNA single strands: gas phase and aqueous solution. NUCLEIC ACIDS RESEARCH, 35(15), 5165-5172. doi:10.1093/nar/gkm135

Belau, L., Wheeler, S. E., Ticknor, B. W., Ahmed, M., Leone, S. R., Allen, W. D., . . . Duncan, M. A. (2007). Ionization thresholds of small carbon clusters: Tunable VUV experiments and theory. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 129(33), 10229-10243. doi:10.1021/ja072526q

Kim, S., Meehan, T., & III, S. H. F. (2007). Hydrogen-atom abstraction from the adenine-uracil base Pair. JOURNAL OF PHYSICAL CHEMISTRY A, 111(29), 6806-6812. doi:10.1021/jp070225x

III, W. H. L., Hodoscek, M., Gilbert, A. T. B., Gill, P. M. W., III, S. H. F., & Brooks, B. R. (2007). Interfacing Q-chem and CHARMM to perform QM/MM reaction path calculations. JOURNAL OF COMPUTATIONAL CHEMISTRY, 28(9), 1485-1502. doi:10.1002/jcc.20587

Evangelista, F. A., Allen, W. D., & III, S. H. F. (2007). Coupling term derivation and general implementation of state-specific multireference coupled cluster theories. JOURNAL OF CHEMICAL PHYSICS, 127(2). doi:10.1063/1.2743014

Simmonett, A. C., Evangelista, F. A., Allen, W. D., & III, S. H. F. (2007). In search of definitive signatures of the elusive NCCO radical. JOURNAL OF CHEMICAL PHYSICS, 127(1). doi:10.1063/1.2747241

Hong-Yan, W., Xi-Bo, L., Yong-Jian, T., King, R. B., & III, S. H. F. (2007). Structures and electronic properties of Aun-1Cu and Au-n (n <= 9) clusters. CHINESE PHYSICS, 16(6), 1660-1664. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000247045100029&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Wilke, J., Allen, W. D., & Schaefer, H. F. (2007). Towards Accurate Thermochemistry of Hydrocarbon Combustion Intermediates with Ab Initio Methods: The Reaction of Ethyl Radical and O2. In Molecular Quantum Mechanics: Analytic Gradients and Beyond (An International Conference in Honor of Peter Pulay). Budapest, Hungary.

Pickard, F. C., Simmonett, A. C., Allen, W. D., & Schaefer, H. F. (2007). Theoretical Prediction of Spectroscopic Constants of Hydroxymethylene. In Molecular Quantum Mechanics: Analytic Gradients and Beyond (An International Conference in Honor of Peter Pulay). Budapest, Hungary.

Evangelista, F., Simmonett, A. C., Allen, W. D., & Schaefer, H. F. (2007). Multireference Coupled Cluster Theory: Derivation of Coupling Terms and a New Implementation of MkCC, BWCC, and apBWCC. In Molecular Quantum Mechanics: Analytic Gradients and Beyond (An International Conference in Honor of Peter Pulay). Budapest, Hungary.

Simmonett, A. C., Evangelista, F. A., Allen, W. D., & Schaefer, H. F. (2007). In Search of Definitive IR Signatures of the Elusive NCCO Radical. In Molecular Quantum Mechanics: Analytic Gradients and Beyond (An International Conference in Honor of Peter Pulay). Budapest, Hungary.

Afanasyev, D., Simmonett, A. C., Allen, W. D., & Schaefer, H. F. (2007). High Level Ab Initio Studies on Enol-Keto Tautomerization Energetics. In Molecular Quantum Mechanics: Analytic Gradients and Beyond (An International Conference in Honor of Peter Pulay). Budapest, Hungary.

Stibrich, N. J., Simmonett, A. C., Papas, B. N., Allen, W. D., & Schaefer, H. F. (2007). Composite CCSDT(Q) Investigation of the Ketenyl Radical HCCO and Its Barrier to Linearity. In Molecular Quantum Mechanics: Analytic Gradients and Beyond (An International Conference in Honor of Peter Pulay). Budapest, Hungary.

Wheeler, S. E., Simmonett, A. C., & III, S. H. F. (2007). Renner-Teller bending frequencies of the (A)over-tilde (2)Pi state of OCS+. JOURNAL OF PHYSICAL CHEMISTRY A, 111(20), 4551-4555. doi:10.1021/jp0712046

Kasalova, V., Allen, W. D., III, S. H. F., Pillai, E. D., & Duncan, M. A. (2007). Model systems for probing metal cation hydration: The V+(H2O) and ArV+(H2O) complexes. JOURNAL OF PHYSICAL CHEMISTRY A, 111(31), 7599-7610. doi:10.1021/jp071206q

Wilke, J., Allen, W. D., & Schaefer, H. F. (2007). Towards Accurate Thermochemistry of Hydrocarbon Combustion Intermediates with Ab Initio Methods: The Reaction of Ethyl Radical and O2. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Blacksburg, VA.

Pickard, F. C., Simmonett, A. C., Allen, W. D., & Schaefer, H. F. (2007). Theoretical Prediction of Spectroscopic Constants of Hydroxymethylene. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Blacksburg, VA.

Simmonett, A. C., Evangelista, F. A., Allen, W. D., & Schaefer, H. F. (2007). In Search of Definitive IR Signatures of the Elusive NCCO Radical. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Blacksburg, VA.

Stibrich, N. J., Simmonett, A. C., Papas, B. N., Allen, W. D., & Schaefer, H. F. (2007). Composite CCSDT(Q) Investigation of the Ketenyl Radical HCCO and Its Barrier to Linearity. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Blacksburg, VA.

Lind, M. C., Richardson, N. A., Wheeler, S. E., & III, S. H. F. (2007). Hydrogen-abstracted adenine-thymine radicals with interesting transferable properties. JOURNAL OF PHYSICAL CHEMISTRY B, 111(19), 5525-5530. doi:10.1021/jp0714926

Wheeler, S. E., Robertson, K. A., Allen, W. D., III, S. H. F., Bomble, Y. J., & Stanton, J. F. (2007). Thermochemistry of key soot formation intermediates: C(3)H(3) isomers. JOURNAL OF PHYSICAL CHEMISTRY A, 111(19), 3819-3830. doi:10.1021/jp0684630

Zhang, X., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2007). The binuclear cyclopentadienylvanadium carbonyls (eta(5)-C5H5)(2)V-2(CO)(7) and (eta(5)-C5H5)(2)V-2(CO)(6): Comparison with homoleptic chromium carbonyls. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, (11), 1599-1605. doi:10.1002/ejie.200601172

Woodcock, H. L., Moran, D., Brooks, B. R., Schleyer, P. V. R., & III, S. H. F. (2007). Carbene stabilization by aryl substituents. Is bigger better?. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 129(12), 3763-3770. doi:10.1021/ja068899t

Zhang, J. D., & III, S. H. F. (2007). Electron attachment to the microsolvated Watson-Crick guanine cytosine base pair. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 233, 211. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000207722802209&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Li, Q. -S., Zhang, X., Xie, Y., King, R. B., & Schaefer, H. F. (2007). Interplay between two-electron and four-electron donor carbonyl groups in oxophilic metal systems: Highly unsaturated divanadocene carbonyls. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 129(11), 3433-3443. doi:10.1021/ja068068m

Wheeler, S. E., Schleyer, P. V. R., & Schaefer, H. F. (2007). SASS: A symmetry adapted stochastic search algorithm exploiting site symmetry. JOURNAL OF CHEMICAL PHYSICS, 126(10). doi:10.1063/1.2646940

Wang, H., Xie, Y., King, R. B., & III, S. H. F. (2007). Unsaturation in binuclear (cyclobutadiene)cobalt carbonyls with axial and perpendicular structures: Comparison with isoelectronic binuclear cyclopentadienyliron carbonyls. ORGANOMETALLICS, 26(6), 1393-1401. doi:10.1021/om060958o

Kasalova, V., Allen, W. D., III, S. H. F., Czinki, E., & Csaszar, A. G. (2007). Molecular structures of the two most stable conformers of free glycine. JOURNAL OF COMPUTATIONAL CHEMISTRY, 28(8), 1373-1383. doi:10.1002/jcc.20680

Wang, H., Xie, Y., Zhang, J. D., King, R. B., & III, S. H. F. (2007). Chromium carbonyl nitrosyls: Comparison with isoelectronic manganese carbonyl derivatives. INORGANIC CHEMISTRY, 46(5), 1836-1846. doi:10.1021/ic0620541

Liu, Z., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2007). Binuclear vanadium carbonyls: The limits of the 18-electron rule. INORGANIC CHEMISTRY, 46(5), 1803-1816. doi:10.1021/ic061499m

Kim, S., & III, S. H. F. (2007). Microhydration of cytosine and its radical anion: Cytosine center dot(H2O)(n) (n=1-5). JOURNAL OF CHEMICAL PHYSICS, 126(6). doi:10.1063/1.2432123

Zhang, X., Maccarone, A. T., Nimlos, M. R., Kato, S., Bierbaum, V. M., Ellison, G. B., . . . III, S. H. F. (2007). Unimolecular thermal fragmentation of ortho-benzyne. JOURNAL OF CHEMICAL PHYSICS, 126(4). doi:10.1063/1.2409927

Wannere, C. S., Paul, A., Herges, R., Houk, K. N., III, S. H. F., & Schleyer, P. V. R. (2007). The existence of secondary orbital interactions. JOURNAL OF COMPUTATIONAL CHEMISTRY, 28(1), 344-361. doi:10.1002/jcc.20532

Speakman, L. D., Turney, J. M., & III, S. H. F. (2007). The deprotonation energies of BH5 and AlH5: Comparisons to GaH5. CHEMICAL PHYSICS, 331(2-3), 396-402. doi:10.1016/j.chemphys.2006.11.008

Li, Q. -S., Xu, B., Xie, Y., King, R. B., & Schaefer, H. F. (2007). Unsaturated trinuclear osmium carbonyls: comparison with their iron analogues. DALTON TRANSACTIONS, (38), 4312-4322. doi:10.1039/b707786f

Turney, J. M., & III, S. H. F. (2007). The nearly degenerate triplet electronic ground state isomers of lithium nitroxide. COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, 72(2), 129-152. doi:10.1135/cccc20070129

Zhang, X., Li, Q. -S., Xie, Y., & III, S. H. F. (2007). The lowest triplet electronic states of polyacenes and perfluoropolyacenes. MOLECULAR PHYSICS, 105(19-22), 2743-2752. doi:10.1080/00268970701624695

Zhang, J. D., & III, S. H. F. (2007). Molecular structures and energetics associated with hydrogen atom addition to the guanine-cytosine base pair. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 3(1), 115-126. doi:10.1021/ct600262p

Feng, X., Gu, J., Xie, Y., King, R. B., & III, S. H. F. (2007). Homoleptic carbonyls of the second-row transition metals: Evaluation of Hartree-Fock and density functional theory methods. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 3(4), 1580-1587. doi:10.1021/ct7000254

Yang, X. -J., Yu, J., Liu, Y., Xie, Y., Schaefer, H. F., Liang, Y., & Wu, B. (2007). A new zinc-zinc-bonded compound with a dianionic alpha-diimine ligand: synthesis and structure of [Na(THF)(2)](2)center dot[LZn-ZnL] (L = [(2,6-(Pr2C6H3)-Pr-i)N(Me)C](2)(2-)). CHEMICAL COMMUNICATIONS, (23), 2363-2365. doi:10.1039/b703200e

Wang, H., Xie, Y., King, R. B., & III, S. H. F. (2006). Manganese carbonyl nitrosyls: Comparison with isoelectronic iron carbonyl derivatives. INORGANIC CHEMISTRY, 45(26), 10849-10858. doi:10.1021/ic0616939

Zhang, J. D., Xie, Y., & III, S. H. F. (2006). Successive attachment of electrons to protonated guanine: (G+H)(center dot) radicals and (G+H)(-) anions. JOURNAL OF PHYSICAL CHEMISTRY A, 110(43), 12010-12016. doi:10.1021/jp0634454

Evangelista, F. A., Allen, W. D., & Schaefer, H. F. (2006). Multireference Coupled Cluster Theory: Derivation of Coupling Terms and a New Implementation of MkCC, BWCC, and apBWCC. In Southeastern Regional Meeting of the American Chemical Society. Augusta, GA.

Kim, S., Allen, W. D., & Schaefer, H. F. (2006). Formation of Fulvene from Allyl and Propargyl Radicals. In Southeastern Regional Meeting of the American Chemical Society. Augusta, GA.

Simmonett, A. C., Allen, W. D., & Schaefer, H. F. (2006). Diagnosis of Basis Set Deficiencies that Give Non-Planar Arenes and Other  Anomalous Structure Prediction. In Southeastern Regional Meeting of the American Chemical Society. Augusta, GA.

Lind, M., Allen, W. D., Császár, A. G., & Schaefer, H. F. (2006). Conformers of Gaseous Cysteine. In Southeastern Regional Meeting of the American Chemical Society. Augusta, GA.

Ingels, J. B., Allen, W. D., & Schaefer, H. F. (2006). Cl-C-SiCl3: Isolation and Identification of an Unusually Stable Triplet Carbene. In Southeastern Regional Meeting of the American Chemical Society. Augusta, GA.

Owens, Z. T., Larkin, J. D., & III, S. H. F. (2006). Hydrogen bridging in the compounds X2H (X=Al, Si, P, S). JOURNAL OF CHEMICAL PHYSICS, 125(16). doi:10.1063/1.2363375

Wang, H., Wang, S., Yamaguchi, Y., & III, S. H. F. (2006). Elementary constituents of microdevices: The Ge2H fragment. JOURNAL OF CHEMICAL PHYSICS, 125(16). doi:10.1063/1.2360260

Evangelista, F. A., Allen, W. D., & III, S. H. F. (2006). High-order excitations in state-universal and state-specific multireference coupled cluster theories: Model systems. JOURNAL OF CHEMICAL PHYSICS, 125(15). doi:10.1063/1.2357923

Kim, S., & III, S. H. F. (2006). Effects of microsolvation on uracil and its radical anion: Uracil center dot(H2O)(n) (n=1-5). JOURNAL OF CHEMICAL PHYSICS, 125(14). doi:10.1063/1.2356464

Gu, J., Xie, Y., & III, S. H. F. (2006). Understanding electron attachment to the DNA double helix: The thymidine monophosphate-adenine pair in the gas phase and aqueous solution. JOURNAL OF PHYSICAL CHEMISTRY B, 110(39), 19696-19703. doi:10.1021/jp064852i

Larkin, J. D., Bhat, K. L., Markham, G. D., Brooks, B. R., III, S. H. F., & Bock, C. W. (2006). Structure of the boronic acid dimer and the relative stabilities of its conformers. JOURNAL OF PHYSICAL CHEMISTRY A, 110(36), 10633-10642. doi:10.1021/jp062407h

Ingels, J. B., Turney, J. M., Richardson, N. A., Yamaguchi, Y., & III, S. H. F. (2006). Characterization of singlet ground and low-lying electronic excited states of phosphaethyne and isophosphaethyne. JOURNAL OF CHEMICAL PHYSICS, 125(10). doi:10.1063/1.2222356

Gu, J., Xie, Y., & III, S. H. F. (2006). Electron attachment to Nucleotides in aqueous solution. CHEMPHYSCHEM, 7(9), 1885-1887. doi:10.1002/cphc.200600294

King, R. B., Xie, Y., III, S. H. F., Li, Q. S., & Liu, Z. (2006). INOR 986-Unsaturation in binuclear vanadium carbonyls. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 232. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000207781606083&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Wang, H., Xie, Y., King, R. B., & III, S. H. F. (2006). Remarkable aspects of unsaturation in trinuclear metal carbonyl clusters: The triiron species Fe-3(CO)(n) (n=12, 11, 10, 9). JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 128(35), 11376-11384. doi:10.1021/ja055223+

Papas, B. N., & III, S. H. F. (2006). Concerning the precision of standard density functional programs: GAUSSIAN, MOLPRO, NWCHEM, Q-CHEM, and GAMESS. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 768(1-3), 175-181. doi:10.1016/j.theochem.2006.05.010

Litvinenko, A. S., Timoshkin, A. Y., & III, S. H. F. (2006). Thermodynamics of thermal decomposition of group 13 metal trihalide adducts with piperidine: A combined theoretical and experimental study. POLYHEDRON, 25(12), 2465-2470. doi:10.1016/j.poly.2006.03.001

Handy, N. C., Carter, S., Yamaguchi, Y., Li, S., Turney, J. M., & III, S. H. F. (2006). Rovibrational energy levels for the electronic ground state of A1OH. CHEMICAL PHYSICS LETTERS, 427(1-3), 14-17. doi:10.1016/j.cplett.2006.06.025

Galabov, B., Ilieva, S., & III, S. H. F. (2006). An efficient computational approach for the evaluation of substituent constants. JOURNAL OF ORGANIC CHEMISTRY, 71(17), 6382-6387. doi:10.1021/jo0605288

Luo, Q., Li, Q. -S., Zhang, J., Xie, Y., Schleyer, P. V. R., & III, S. H. F. (2006). Molecular oxygen dianions trapped in lithium cluster cages. INORGANIC CHEMISTRY, 45(16), 6431-6434. doi:10.1021/ic060825v

Moran, D., Simmonett, A. C., III, L. F. E., Allen, W. D., Schleyer, P. V. R., & III, S. H. F. (2006). Popular theoretical methods predict benzene and arenes to be nonplanar. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 128(29), 9342-9343. doi:10.1021/ja0630285

Shao, Y., Molnar, L. F., Jung, Y., Kussmann, J., Ochsenfeld, C., Brown, S. T., . . . Head-Gordon, M. (2006). Advances in methods and algorithms in a modern quantum chemistry program package. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 8(27), 3172-3191. doi:10.1039/b517914a

Evangelista, F. A., & Schaefer, H. F. (2006). Hydrogen atom and hydride anion addition to adenine: Structures and energetics. CHEMPHYSCHEM, 7(7), 1471-1480. doi:10.1002/cphc.200600049

Wang, H. Y., Xie, Y. M., King, R. B., & Schaefer, H. F. (2006). Binuclear cyclopentadienylmetal nitrosyls of iron, cobalt, and nickel: Comparison with related carbonyl derivatives. INORGANIC CHEMISTRY, 45(14), 5621-5629. doi:10.1021/ic060288e

Zhang, J. D., Xie, Y., Schaefer, H. F., Luo, Q., & Li, Q. S. (2006). Addition of hydrogen atom/hydride anion to the double bonds of cytosine tautomers: radical and anion structures and energetics. MOLECULAR PHYSICS, 104(13-14), 2347-2366. doi:10.1080/00268970600653209

Chen, K. -H., Lii, J. -H., Walker, G. A., Xie, Y., III, S. H. F., & Allinger, N. L. (2006). Molecular mechanics (MM4) study of fluorinated hydrocarbons. JOURNAL OF PHYSICAL CHEMISTRY A, 110(22), 7202-7227. doi:10.1021/jp060430x

Wang, S., Yamaguchi, Y., & III, S. H. F. (2006). The exothermic PNC -> PCN reaction. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 5(2), 281-297. doi:10.1142/S0219633606002234

Kim, S., Wheeler, S. E., & III, S. H. F. (2006). Microsolvation effects on the electron capturing ability of thymine: Thymine-water clusters. JOURNAL OF CHEMICAL PHYSICS, 124(20). doi:10.1063/1.2197828

Jemmis, E. D., Pathak, B., King, R. B., & Schaefer, H. F. (2006). Bond length and bond multiplicity: sigma-bond prevents short pi-bonds. CHEMICAL COMMUNICATIONS, (20), 2164-2166. doi:10.1039/b602116f

Simmonett, A. C., Allen, W. D., & Schaefer, H. F. (2006). Unimolecular Decomposition of Ortho-Benzyne. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Atlanta, GA.

Lind, M. C., Bera, P. P., Richardson, N. A., Wheeler, S. E., & Schaefer, H. F. (2006). The deprotonated guanine-cytosine base pair. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 103(20), 7554-7559. doi:10.1073/pnas.0600654103

Schreiner, P. R., Reisenauer, P. R., Allen, W. D., Ingels, J. B., & Schaefer, H. F. (2006). Cl-C-SiCl3: Isolation and Identification of an Unusually Stable Triplet Carbene. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Atlanta, GA.

Zhao, S., Li, Z. H., Wang, W. N., Liu, Z. P., Fan, K. N., Xie, Y. M., & Schaefer, H. F. (2006). Is the uniform electron gas limit important for small Ag clusters? Assessment of different density functionals for Ag-n (n <= 4). JOURNAL OF CHEMICAL PHYSICS, 124(18). doi:10.1063/1.2193512

Paul, A., Schleyer, P. V., & Schaefer, H. F. (2006). High electron affinities of bicyclo[n,n,0]perfluoroalkanes. MOLECULAR PHYSICS, 104(8), 1311-1324. doi:10.1080/00268970500525911

Wang, H. Y., Xie, Y. M., King, R. B., & Schaefer, H. F. (2006). Unsaturation in binuclear cyclopentadienyliron carbonyls. INORGANIC CHEMISTRY, 45(8), 3384-3392. doi:10.1021/ic0516131

Bera, P. P., Sattelmeyer, K. W., Saunders, M., Schaefer, H. F., & Schleyer, P. V. (2006). Mindless chemistry. JOURNAL OF PHYSICAL CHEMISTRY A, 110(13), 4287-4290. doi:10.1021/jp057107z

Wang, S., & III, S. H. F. (2006). The small planarization barriers for the amino group in the nucleic acid bases. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Vol. 231. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000238125908531&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

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Zhang, X. H., Li, Q. S., Ingels, J. B., Simmonett, A. C., Wheeler, S. E., Xie, Y. M., . . . Cotton, F. A. (2006). Remarkable electron accepting properties of the simplest benzenoid cyanocarbons: hexacyanobenzene, octacyanonaphthalene and decacyanoanthracene. CHEMICAL COMMUNICATIONS, (7), 758-760. doi:10.1039/b515843e

McCarthy, M. C., Yu, Z., Sari, L., Schaefer, H. F., & Thaddeus, P. (2006). Monobridged Si2H4. JOURNAL OF CHEMICAL PHYSICS, 124(7). doi:10.1063/1.2168150

Gu, J. D., Xie, Y. M., & Schaefer, H. F. (2006). Near 0 eV electrons attach to nucleotides. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 128(4), 1250-1252. doi:10.1021/ja055615g

O'Sullivan, P. J., Hamilton, P. A., Davies, P. B., Turney, J. M., & Schaefer, H. F. (2006). Diode laser spectroscopy of the nu(2) fundamental band of cis-HOPO. JOURNAL OF MOLECULAR SPECTROSCOPY, 235(2), 248-260. doi:10.1016/j.jms.2005.11.013

Wang, S. Y., & Schaefer, H. F. (2006). The small planarization barriers for the amino group in the nucleic acid bases. JOURNAL OF CHEMICAL PHYSICS, 124(4). doi:10.1063/1.2162538

Wheeler, S. E., Yamaguchi, Y., & Schaefer, H. F. (2006). Protonated carbonyl sulfide: Prospects for the spectroscopic observation of the elusive HSCO(+) isomer. JOURNAL OF CHEMICAL PHYSICS, 124(4). doi:10.1063/1.2150819

Wang, H. Y., Wang, S. Y., Yan, G., Yamaguchi, Y., & Schaefer, H. F. (2006). Characterization of the (X)over-tilde(2)A(1), (A)over-tilde(2)B(1), and (X)over-tilde(2)Pi electronic states of the Ga2H molecule and the (X)over-tilde(2)A ' and (A)over-tilde(2)A('') isomerization transition states connecting the three minima. JOURNAL OF CHEMICAL PHYSICS, 124(4). doi:10.1063/1.2162540

Paul, A., Yamaguchi, Y., Schaefer, H. F., & Peterson, K. A. (2006). The low-lying electronic states of nickel cyanide and isocyanide: A theoretical investigation. JOURNAL OF CHEMICAL PHYSICS, 124(3). doi:10.1063/1.2137324

Wang, S. Y., Paul, A., DeYonker, N. J., Yamaguchi, Y., & Schaefer, H. F. (2006). The ground and two lowest-lying singlet excited electronic states of copper hydroxide (vol 123, pg 014313, 2005). JOURNAL OF CHEMICAL PHYSICS, 124(1). doi:10.1063/1.2150208

Li, Q. S., Liu, Z. H., Xie, Y. M., Schaefer, H. F., & King, R. B. (2006). Octacarbonyldivanadium: a highly unsaturated binuclear metal carbonyl. MOLECULAR PHYSICS, 104(5-7), 763-775. doi:10.1080/00268970500417275

Ng, S., Sathasivam, R. V., Lo, K. M., Xie, Y. M., & Schaefer, H. F. (2005). C-13 NMR relaxation study of molecular motions in tetraphenyltin and tetra(p-tolyl)tin in solution. JOURNAL OF PHYSICAL CHEMISTRY A, 109(51), 12059-12063. doi:10.1021/jp058135k

Galabov, B., Atanasov, Y., Ilieva, S., & Schaefer, H. F. (2005). Mechanism of the aminolysis of methyl benzoate: A computational study. JOURNAL OF PHYSICAL CHEMISTRY A, 109(50), 11470-11474. doi:10.1021/jp0536403

Li, Q. S., Liu, Z. H., Xie, Y. M., King, R. B., & Schaefer, H. F. (2005). Nonacarbonyldivanadium: Alternatives to metal-metal quadruple bonding. JOURNAL OF PHYSICAL CHEMISTRY A, 109(48), 11064-11072. doi:10.1021/jp0546812

Hou, R. B., Gu, J. D., Xie, Y. M., Yi, X. H., & Schaefer, H. F. (2005). The 2 '-deoxyadenosine-5-phosphate anion, the analogous radical, and the different hydrogen-abstracted radical anions: Molecular structures and effects on DNA damage. JOURNAL OF PHYSICAL CHEMISTRY B, 109(46), 22053-22060. doi:10.1021/jp0524375

Gonzales, J. M., Allen, W. D., & Schaefer, H. F. (2005). Model identity S(N)2 reactions CH3X+X- (X = F, Cl, CN, OH, SH, NH2, PH2): Marcus theory analyzed. JOURNAL OF PHYSICAL CHEMISTRY A, 109(46), 10613-10628. doi:10.1021/jp054734f

Speakman, L. D., Turney, J. M., & Schaefer, H. F. (2005). Does GaH5 exist?. JOURNAL OF CHEMICAL PHYSICS, 123(20). doi:10.1063/1.2121588

Lord, R. L., Wheeler, S. E., & Schaefer, H. F. (2005). The pentacyanocyclopentadienyl system: Structures and energetics. JOURNAL OF PHYSICAL CHEMISTRY A, 109(44), 10084-10091. doi:10.1021/jp051629x

Larkin, J. D., Bock, C. W., & Schaefer, H. F. (2005). Assessing alkyl-, silyl-, and halo-substituent effects on the electron affinities of silyl radicals. JOURNAL OF PHYSICAL CHEMISTRY A, 109(44), 10100-10105. doi:10.1021/jp052439p

Paul, A., Wannere, C. S., Kasalova, V., Schleyer, P. V., & Schaefer, H. F. (2005). The peculiar trend of cyclic perfluoroalkane electron affinities with increasing ring size. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 127(44), 15457-15469. doi:10.1021/ja053310w

Sreeruttun, R. K., Ramasami, P., Wannere, C. S., Paul, A., Schleyer, P. V., & Schaefer, H. F. (2005). Effects of fluorine on the structures and energetics of the propynyl and propargyl radicals and their anions. JOURNAL OF ORGANIC CHEMISTRY, 70(22), 8676-8686. doi:10.1021/jo0507688

Wang, Y. Z., Quillian, B., Wei, P. R., Wang, H. Y., Yang, X. J., Xie, Y. M., . . . Robinson, G. H. (2005). On the chemistry of Zn-Zn bonds, RZn-ZnR (R = [{(2,6-(Pr2C6H3)-C-i)N(Me)C}(2)CH]): Synthesis, structure, and computations. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 127(34), 11944-11945. doi:10.1021/ja053819r

Horny, L., Schaefer, H. F., Hubac, I., & Pal, S. (2005). On the single-root approach within the framework of coupled-cluster theory in Fock space. CHEMICAL PHYSICS, 315(3), 240-250. doi:10.1016/j.chemphys.2005.03.020

Bera, P. P., & Schaefer, H. F. (2005). Lesions in DNA subunits: Radicals derived from the guanine-cytosine base pair. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Vol. 230 (pp. U2948). Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000236797305837&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

King, R. B., Wang, H. Y., Xie, Y. M., & Schaefer, H. F. (2005). Binuclear cyclopentadilenylcobalt carbonyls: Comparison with binuclear iron carbonyls. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Vol. 230 (pp. U2014-U2015). Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000236797304025&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Wang, H. Y., Xie, Y. M., King, R. B., & Schaefer, H. F. (2005). Binuclear cyclopentadienylcobalt carbonyls: Comparison with binuclear iron carbonyls. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 127(33), 11646-11651. doi:10.1021/ja051554a

Papas, B. N., & Schaefer, H. F. (2005). Homonuclear transition-metal trimers. JOURNAL OF CHEMICAL PHYSICS, 123(7). doi:10.1063/1.2006090

Gong, L. F., Li, Q. S., Xie, Y. M., & Schaefer, H. F. (2005). Novel bromine oxyfluorides: structures, thermochemistry and electron affnities of BrOFn/BrOFn- (n = 1-5). MOLECULAR PHYSICS, 103(15-16), 1995-2008. doi:10.1080/00268970500130225

Schuurman, M. S., Allen, W. D., & Schaefer, H. F. (2005). The ab initio limit quartic force field of BH3. JOURNAL OF COMPUTATIONAL CHEMISTRY, 26(11), 1106-1112. doi:10.1002/jcc.20238

Gu, J. D., Xie, Y. M., & Schaefer, H. F. (2005). Structural and energetic characterization of a DNA nucleoside pair and its anion: Deoxyriboadenosine (dA) - Deoxyribothymidine (dT). JOURNAL OF PHYSICAL CHEMISTRY B, 109(27), 13067-13075. doi:10.1021/jp0515535

Wang, S., Paul, A., DeYonker, N. J., Yamaguchi, Y., & Schaefer, H. F. (2005). The ground and two lowest-lying singlet excited electronic states of copper hydroxide (CuOH). The Journal of Chemical Physics, 123(1), 014313. doi:10.1063/1.1944726

Wang, S. Y., Paul, A., DeYonker, N. J., Yamaguchi, Y., & Schaefer, H. F. (2005). The ground and two lowest-lying singlet excited electronic states of copper hydroxide (CuOH). JOURNAL OF CHEMICAL PHYSICS, 123(1). doi:10.1063/1.944726

Timoshkin, A. Y., & Schaefer, H. F. (2005). Donor-acceptor sandwiches of main-group elements. ORGANOMETALLICS, 24(13), 3343-3345. doi:10.1021/om050234x

Evangelista, F. A., Allen, W. D., & Schaefer, H. F. (2005). A String-Based Configuration Interaction and Coupled Cluster Program: Implementation, Results, and Future Perspectives. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Knoxville, TN.

Kim, S., Wheeler, S. E., DeYonker, N. J., & Schaefer, H. F. (2005). The extremely flat torsional potential energy surface of oxalyl chloride. JOURNAL OF CHEMICAL PHYSICS, 122(23). doi:10.1063/1.1926271

DeYonker, N. J., Li, S., Yamaguchi, Y., Schaefer, H. F., Crawford, T. D., King, R. A., & Peterson, K. A. (2005). Application of equation-of-motion coupled-cluster methods to low-lying singlet and triplet electronic states of HBO and BOH. JOURNAL OF CHEMICAL PHYSICS, 122(23). doi:10.1063/1.1927078

Wheeler, S. E., & Schaefer, H. F. (2005). Ionization potentials of small lithium clusters ((LinnH)-H-) and hydrogenated lithium clusters (Li). JOURNAL OF CHEMICAL PHYSICS, 122(20). doi:10.1063/1.1906207

Bera, P. P., & Schaefer, H. F. (2005). (G-H)(center dot)-C and G-(C-H)(center dot) radicals derived from the guanine-cytosine base pair cause DNA subunit lesions. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 102(19), 6698-6703. doi:10.1073/pnas.0408644102

Xie, Y. M., King, R. B., & Schaefer, H. F. (2005). Vibrational frequencies of the homoleptic cobalt carbonyls: Co-4(CO)(12) and Co-6(CO)(16). SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 61(7), 1693-1699. doi:10.1016/j.saa.2004.12.039

Kasalova, V., & Schaefer, H. F. (2005). Structures and electron affinities of the di-arsenic fluorides As(2)Fn/As(2)Fn(n)(-) (n=1-8). JOURNAL OF COMPUTATIONAL CHEMISTRY, 26(5), 411-435. doi:10.1002/jcc.20171

Wannere, C. S., Corminboeuf, C., Allen, W. D., Schaefer, H. F., & Schleyer, P. V. (2005). Downfield proton chemical shifts are not reliable aromaticity indicators. ORGANIC LETTERS, 7(8), 1457-1460. doi:10.1021/ol050118q

King, R. B., Xie, Y. M., Schaefer, H. F., Richardson, N., & Li, S. (2005). Homoleptic binuclear chromium carbonyls: why haven't they been synthesized as stable molecules?. INORGANICA CHIMICA ACTA, 358(5), 1442-1452. doi:10.1016/j.ica.2004.07.060

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Xie, Y. M., Schaefer, H. F., & King, R. B. (2005). The dichotomy of dimetallocenes: Coaxial versus perpendicular dimetal units in sandwich compounds. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 127(9), 2818-2819. doi:10.1021/ja042754+

Schuurman, M. S., Allen, W. D., Schleyer, P. V., & Schaefer, H. F. (2005). The highly anharmonic BH5 potential energy surface characterized in the ab initio limit. JOURNAL OF CHEMICAL PHYSICS, 122(10). doi:10.1063/1.1853377

Turney, J. M., Sari, L., Yamaguchi, Y., & Schaefer, H. F. (2005). The singlet electronic ground state isomers of dialuminum monoxide: AlOAl, AlAlO, and the transition state connecting them. JOURNAL OF CHEMICAL PHYSICS, 122(9). doi:10.1063/1.1850098

Sreeruttun, R. K., Ramasami, P., Yan, G., Wannere, C. S., Schleyer, P. V., & Schaefer, H. F. (2005). The alkylethynyl radicals, C-center dot equivalent to C-CnH2n+1 (n=1-4), and their anions. INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 241(2-3), 295-304. doi:10.1016/j.ijms.2004.12.017

Li, Q. S., Feng, X. J., Xie, Y., & Schaefer, H. F. (2005). Perfluoroadamantane and its negative ion. JOURNAL OF PHYSICAL CHEMISTRY A, 109(7), 1454-1457. doi:10.1021/jp040538h

Timoshkin, A. Y., & Schaefer, H. F. (2005). Violation of the isolated square rule for group 13-15 oligomers: Theoretical prediction of a new class of inorganic polymers. INORGANIC CHEMISTRY, 44(4), 843-845. doi:10.1021/ic048468g

Xie, Y. M., Schaefer, H. F., & Jemmis, E. D. (2005). Characteristics of novel sandwiched beryllium, magnesium, and calcium dimers: C5H5BeBeC5H5, C5H5MgMgC5H5, and C5H5CaCaC5H5. CHEMICAL PHYSICS LETTERS, 402(4-6), 414-421. doi:10.1016/j.cplett.2004.11.106

Gu, J. D., Xie, Y. M., & Schaefer, H. F. (2005). Glycosidic bond cleavage of pyrimidine nucleosides by low-energy electrons: A theoretical rationale. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 127(3), 1053-1057. doi:10.1021/ja0400990

Wheeler, S. E., Allen, W. D., & Schaefer, H. F. (2005). Thermochemistry of Disputed Soot Formation Intermediates C4H3 and C4H5. In World Association of Theoretically Oriented Chemists (WATOC), 7th World Congress. Cape Town, South Africa.

Feng, X. J., Li, Q. S., Xie, Y. M., & Schaefer, H. F. (2005). The perfluoroadamantyl radicals C10F15 and their anions. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 1(2), 279-285. doi:10.1021/ct049876c

Luo, Q., Li, Q. S., Xie, Y. M., & Schaefer, H. F. (2005). Radicals derived from guanine: Structures and energetics. COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, 70(6), 826-836. doi:10.1135/cccc20050826

Luo, Q., Li, J., Li, Q. S., Kim, S., Wheeler, S. E., Xie, Y. M., & Schaefer, H. F. (2005). Electron affinities of the radicals derived from cytosine. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 7(5), 861-865. doi:10.1039/b415653f

Temelso, B., Richardson, N. A., Sari, L., Yamaguchi, Y., & Schaefer, H. F. (2005). Characterization of the (X)over-tilde (2)Pi and (A)over-tilde (2)Sigma(+) electronic states of the phosphaethyne cation (HCP+). JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 4, 707-724. doi:10.1142/S0219633605001738

Evangelista, F. A., & Schaefer, H. F. (2004). Structures and energetics of adenosine radicals: (2 '-dAdo-H). JOURNAL OF PHYSICAL CHEMISTRY A, 108(46), 10258-10269. doi:10.1021/jp040361r

Li, Q. S., Gong, L. F., Xie, Y. M., & Schaefer, H. F. (2004). Hypervalency avoided: Simple substituted BrF3 and BrF5 molecules. Structures, thermochemistry, and electron affinities of the bromine hydrogen fluorides HBrF2 and HBrF4. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 126(45), 14950-14959. doi:10.1021/ja040110w

Larkin, J. D., & Schaefer, H. F. (2004). The ability of silylenes to bind excess electrons: Electron affinities of SiX2, and SiXY species (X,Y=H,CH3,SiH3,F,Cl,Br). JOURNAL OF CHEMICAL PHYSICS, 121(19), 9361-9367. doi:10.1063/1.1790951

Ignatyev, I. S., & Schaefer, H. F. (2004). Dihydrogen and Methane Elimination from Adducts Formed by the Interaction of Carbenium and Silylium Cations with Nucleophiles. Journal of the American Chemical Society, 126(44), 14515-14526. doi:10.1021/ja040127e

Ignatyev, I. S., & Schaefer, H. F. (2004). Dihydrogen and methane elimination from adducts formed by the interaction of carbenium and silylium cations with nucleophiles. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 126(44), 14515-14526. doi:10.1021/ja40127e

Wheeler, S. E., Allen, W. D., & Schaefer, H. F. (2004). Thermochemistry of disputed soot formation intermediates C(4)H(3) and C(4)H(5). JOURNAL OF CHEMICAL PHYSICS, 121(18), 8800-8813. doi:10.1063/1.1787496

Paul, A., Wannere, C. S., & Schaefer, H. F. (2004). Do linear-chain perfluoroalkanes bind an electron?. JOURNAL OF PHYSICAL CHEMISTRY A, 108(43), 9428-9434. doi:10.1021/jp0312417

Timoshkin, A. Y., & Schaefer, H. F. (2004). Spontaneous gas-phase generation of needle-shaped clusters which violate the isolated square rule: A facile road to GaN nanorods?. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 126(38), 12141-12154. doi:10.1021/ja0400483

Zhao, Y., Xu, W. G., Li, Q. S., Xie, Y. M., & Schaefer, H. F. (2004). Gallium clusters Ga-n (n=1-6): Structures, thermochemistry, and electron affinities. JOURNAL OF PHYSICAL CHEMISTRY A, 108(36), 7448-7459. doi:10.1021/jp0402784

Li, Q. S., Feng, X. J., Xie, Y., & Schaefer, H. F. (2004). Electron affinities of perfluoro polycyclic aromatic hydrocarbon radicals: C6F5, C10F7, and C14F9. JOURNAL OF PHYSICAL CHEMISTRY A, 108(34), 7071-7078. doi:10.1021/jp040194v

Jemmis, E. D., Pathak, B., Schaefer, H. F., & King, R. B. (2004). Sigma bonds prevent short pi bonds.. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Vol. 228 (pp. U517). Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000223712802139&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Allen, W. D., Schuurman, M., Wheeler, S., Kenny, J. P., & Schaefer, H. F. (2004). In pursuit of subchemical accuracy in computational thermochemistry.. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Vol. 228 (pp. U508-U509). Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000223712802081&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Li, S., King, R. B., & Schaefer, H. F. (2004). The highly unsaturated binuclear chromium carbonyl Cr-2(CO)(8). JOURNAL OF PHYSICAL CHEMISTRY A, 108(33), 6879-6885. doi:10.1021/jp040134p

Wannere, C. S., Sattelmeyer, K. W., Schaefer, H. F., & Schleyer, P. V. (2004). Aromaticity: The alternating C-C bond length structures of [14]-, [18]-, and [22]annulene. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 43(32), 4200-4206. doi:10.1002/anie.200454188

Wheeler, S. E., Allen, W. D., & Schaefer, H. F. (2004). Thermochemistry of Disputed Soot Formation Intermediates C4H3 and C4H5. In Molecular Quantum Mechanics: The No Nonsense Path to Progress (Handy Conference). Cambridge, England.

Kasalová, V., Allen, W. D., Schaefer, H. F., Pillai, E. D., & Duncan, M. A. (2004). Model Systems for Mass-Selected Infrared Photodissociation Spectroscopy: The V+(H2O) and ArV+(H2O) Complexes. In Molecular Quantum Mechanics: The No Nonsense Path to Progress (Handy Conference). Cambridge, England.

Schuurman, M. S., Allen, W. D., & Schaefer, H. F. (2004). Characterization of the Ground State Potential Energy Surface of BH5 via Focal Point Analysis. In Molecular Quantum Mechanics: The No Nonsense Path to Progress (Handy Conference). Cambridge, England.

Yan, G., Allen, W. D., & Schaefer, H. F. (2004). Anharmonic Vibrational Analysis of Propargyl Radical from Quartic Force Fields. In Molecular Quantum Mechanics: The No Nonsense Path to Progress (Handy Conference). Cambridge, England.

Horny, L., Paul, A., Yamaguchi, Y., & Schaefer, H. F. (2004). The low-lying electronic excited states of NiCO. JOURNAL OF CHEMICAL PHYSICS, 121(3), 1412-1418. doi:10.1063/1.1760073

Berezovskaya, E. A., Timoshkin, A. Y., Sevastianova, T. N., Misharev, A. D., Suvorov, A. V., & Schaefer, H. F. (2004). Gas phase complexes MX(3)(.)4,4'bpy(.)M'X-3 (M,M' = Al, Ga; X = Cl, Br): Experiment and theory. JOURNAL OF PHYSICAL CHEMISTRY B, 108(28), 9561-9563. doi:10.1021/jp040130k

Xu, W. G., Xiao, C. L., Li, Q. S., Xie, Y. M., & Schaefer, H. F. (2004). Structures, thermochemistry, vibrational frequencies and integrated infrared intensities of SF5CF3 and SF5CF3-, with implications for global temperature patterns. MOLECULAR PHYSICS, 102(13), 1415-1439. doi:10.1080/00268970410001713263

Schuurman, M. S., Muir, S. R., Allen, W. D., & Schaefer, H. F. (2004). Toward subchemical accuracy in computational thermochemistry: Focal point analysis of the heat of formation of NCO and [H,N,C,O] isomers. JOURNAL OF CHEMICAL PHYSICS, 120(24), 11586-11599. doi:10.1063/1.1707013

Bera, P. P., Horny, L., & Schaefer, H. F. (2004). Cyclic perfluorocarbon radicals and anions having high global warming potentials (GWPs): Structures, electron affinities, and vibrational frequencies. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 126(21), 6692-6702. doi:10.1021/ja0305297

Jaeger, J. B., Jaeger, T. D., Brinkmann, N. R., Schaefer, H. F., & Duncan, M. A. (2004). Infrared photodissociation spectroscopy of Si+(CO2)(n) and Si+(CO2)(n)Ar complexes - Evidence for unanticipated intracluster reactions. CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 82(6), 934-946. doi:10.1139/V04-044

Yamaguchi, Y., & Schaefer, H. F. (2004). The diazocarbene (CNN) molecule: Characterization of the (X)over-tilde (3)Sigma(-) and (A)over-tilde (3)Pi electronic states. JOURNAL OF CHEMICAL PHYSICS, 120(20), 9536-9546. doi:10.1063/1.1707014

Wheeler, S. E., Allen, W. D., & Schaefer, H. F. (2004). Thermochemistry of Disputed Soot Formation Intermediates C4H3 and C4H5. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Oxford, MS.

Schaefer, H. F., & Allen, W. D. (2004). Comprehensive Theoretical Studies on SN2 Prototypes: Definitive Focal-Point Analyses, DFT Failures, and Tests of Marcus Theory. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Oxford, MS.

Timoshkin, A. Y., & Schaefer, H. F. (2004). Structural and thermodynamic properties of group 13 imidometallanes and their heavier analogues. INORGANIC CHEMISTRY, 43(10), 3080-3089. doi:10.1021/ic030266h

Zhao, Y., Xu, W. G., Li, Q. S., Xie, Y. M., & Schaefer, H. F. (2004). The arsenic clusters As-n (n=1-5) and their anions: structures, thermochemistry, and electron affinities. JOURNAL OF COMPUTATIONAL CHEMISTRY, 25(7), 907-920. doi:10.1002/jcc.20014

Evangelista, F. A., Paul, A., & Schaefer, H. F. (2004). Radicals derived from adenine: Prediction of large electron affinities with a considerable spread. JOURNAL OF PHYSICAL CHEMISTRY A, 108(16), 3565-3571. doi:10.1021/jp031210b

Gong, L. F., Li, Q. S., Xu, W. G., Xie, Y. M., & Schaefer, H. F. (2004). Novel interhalogen molecules: Structures, thermochemistry, and electron affinities of dibromine fluorides Br2Fn/Br2Fn- (n=1-6). JOURNAL OF PHYSICAL CHEMISTRY A, 108(16), 3598-3614. doi:10.1021/jp031311+

DeKock, R. L., McGuire, M. J., Piecuch, P., Allen, W. D., Schaefer, H. F., Kowalski, K., . . . Laursen, S. L. (2004). The electronic structure and vibrational spectrum of trans-HNOO. JOURNAL OF PHYSICAL CHEMISTRY A, 108(15), 2893-2903. doi:10.1021/jp036809q

Richardson, N. A., Gu, J. D., Wang, S. Y., Xie, Y. M., & Schaefer, H. F. (2004). DNA nucleosides and their radical anions: Molecular structures and electron affinities. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 126(13), 4404-4411. doi:10.1021/ja030487m

Xu, W. G., Zhao, Y., Li, Q. S., Xie, Y. M., & Schaefer, H. F. (2004). The germanium clusters Ge-n (n = 1-6) and their anions: structures, thermochemistry and electron affinities. MOLECULAR PHYSICS, 102(6), 579-598. doi:10.1080/00268970410001672755

DeYonker, N. J., Yamaguchi, Y., Allen, W. D., Pak, C., Schaefer, H. F., & Peterson, K. A. (2004). Low-lying electronic states of FeNC and FeCN: A theoretical journey into isomerization and quartet/sextet competition. JOURNAL OF CHEMICAL PHYSICS, 120(10), 4726-4741. doi:10.1063/1.1636719

Wheeler, S. E., Sattelmeyer, K. W., Schleyer, P. V., & Schaefer, H. F. (2004). Binding energies of small lithium clusters (Li-n) and hydrogenated lithium clusters (LinH). JOURNAL OF CHEMICAL PHYSICS, 120(10), 4683-4689. doi:10.1063/1.1645242

Simmonett, A. C., Wheeler, S. E., & Schaefer, H. F. (2004). The vinyl radical and fluorinated vinyl radicals, C2H3-nFn (n=0-3), and corresponding anions: Comparison with the isoelectronic complexes [X center dot center dot center dot YC equivalent to CZ](-). JOURNAL OF PHYSICAL CHEMISTRY A, 108(9), 1608-1615. doi:10.1021/jp031240e

Speakman, L. D., Papas, B. N., Woodcock, H. L., & Schaefer, H. F. (2004). The microwave and infrared spectroscopy of benzaldehyde: Conflict between theory and experimental deductions. JOURNAL OF CHEMICAL PHYSICS, 120(9), 4247-4250. doi:10.1063/1.1643716

Schaefer, H. F., & Allen, W. D. (2004). Comprehensive Theoretical Studies on SN2 Prototypes: Definitive Focal-Point Analyses, DFT Failures, and Tests of Marcus Theory. In Theory and Applications of Computational Chemistry (TACC). Gyeongju, Korea.

Sattelmeyer, K. W., Yamaguchi, Y., & Schaefer, H. F. (2004). Energetics of the low-lying isomers of HCCO. CHEMICAL PHYSICS LETTERS, 383(3-4), 266-269. doi:10.1016/j.cplett.2003.10.157

Srinivas, G. N., Anoop, A., Jemmis, E. D., Hamilton, T. P., Lammertsma, K., Leszczynski, J., & Schaefer, H. F. (2003). Nonplanarity at tri-coordinated aluminum and gallium: Cyclic structures for X3Hnm (X = B, Al, Ga). JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 125(52), 16397-16407. doi:10.1021/ja036868h

Richardson, N. A., Yamaguchi, Y., & Schaefer, H. F. (2003). Isomerization of the interstellar molecule silicon cyanide to silicon isocyanide through two transition states. JOURNAL OF CHEMICAL PHYSICS, 119(24), 12946-12955. doi:10.1063/1.1627290

Li, S., Sattelmeyer, K. W., Yamaguchi, Y., & Schaefer, H. F. (2003). Characterization of the three lowest-lying singlet electronic states of AlOH. JOURNAL OF CHEMICAL PHYSICS, 119(24), 12830-12841. doi:10.1063/1.1627294

Li, Q. S., Lu, S. F., Xie, Y. M., Schleyer, P. V., & Schaefer, H. F. (2003). Molecular structures, thermochemistry, and electron affinities for the dichlorine oxides: Cl2On/Cl2On- (n=1-4). INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 95(6), 731-757. doi:10.1002/qua.10634

Horny, L., Sattelmeyer, K. W., & Schaefer, H. F. (2003). Elusive electron affinity of ClF. JOURNAL OF CHEMICAL PHYSICS, 119(22), 11615-11619. doi:10.1063/1.1623474

Li, S., Richardson, N. A., King, R. B., & Schaefer, H. F. (2003). Chromium-chromium multiple bonding in Cr-2(CO)(9). JOURNAL OF PHYSICAL CHEMISTRY A, 107(47), 10118-10125. doi:10.1021/jp030804b

Brinkmann, N. R., Tschumper, G. S., Yan, G., & Schaefer, H. F. (2003). An alternative mechanism for the dimerization of formic acid. JOURNAL OF PHYSICAL CHEMISTRY A, 107(47), 10208-10216. doi:10.1021/jp031043f

Profeta, L. T. M., Larkin, J. D., & Schaefer, H. F. (2003). The thymine radicals and their respective anions: molecular structures and electron affinities. MOLECULAR PHYSICS, 101(22), 3277-3284. doi:10.1080/00268970310001624993

Yan, G., Brinkmann, N. R., & Schaefer, H. F. (2003). Energetics and structures of adamantane and the 1-and 2-adamantyl radicals, cations, and anions. JOURNAL OF PHYSICAL CHEMISTRY A, 107(44), 9479-9485. doi:10.1021/jp037304

Brinkmann, N. R., & Schaefer, H. F. (2003). The SF6- enigma for density functional theory: is the KMLYP functional a reasonable solution for this problematic anion?. CHEMICAL PHYSICS LETTERS, 381(1-2), 123-128. doi:10.1016/j.cplett.2003.08.128

Sari, L., Yamaguchi, Y., & Schaefer, H. F. (2003). (3)Sigma(-) and (3)Pi states of GeC and GeSi: The problematic dissociation energy of GeC. JOURNAL OF CHEMICAL PHYSICS, 119(16), 8266-8275. doi:10.1063/1.1611472

Walters, R. S., Brinkmann, N. R., Schaefer, H. F., & Duncan, M. A. (2003). Infrared photodissociation spectroscopy of mass-selected Al+(CO2)(n) and Al+(CO2)(n)Ar clusters. JOURNAL OF PHYSICAL CHEMISTRY A, 107(38), 7396-7405. doi:10.1021/jp030491k

Moran, D., Woodcock, H. L., Chen, Z. F., Schaefer, H. F., & Schleyer, P. V. (2003). The viability of small endohedral hydrocarbon cage complexes: X@C4H4, X@C8H8, X@C8H14, X@C10H16, X@C12H12, and X@C16H16. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 125(37), 11442-11451. doi:10.1021/ja0345470

Sari, L., McCarthy, M. C., Schaefer, H. F., & Thaddeus, P. (2003). Mono- and dibridged isomers of Si2H3 and Si2H4: the true ground state global minima. Theory and experiment concert. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 125(37), 11409-11417. doi:10.1021/ja0300923

Sattelmeyer, K. W., Schaefer, H. F., & Stanton, J. F. (2003). Use of 2h and 3h-p-like coupled-cluster Tamm-Dancoff approaches for the equilibrium properties of ozone. CHEMICAL PHYSICS LETTERS, 378(1-2), 42-46. doi:10.1016/S0009-2614(03)01181-3

Larkin, J. D., Moran, D., & Schaefer, H. F. (2003). Molecular structures and energetics of the neutral aluminum-trimethylaluminum complex: an Al-Al bonded global minimum?. CHEMICAL PHYSICS LETTERS, 378(1-2), 65-70. doi:10.1016/S0009-2614(03)01185-0

Xie, Y. M., Jang, J. H., King, R. B., & Schaefer, H. F. (2003). Binuclear homoleptic manganese carbonyls: Mn-2(CO)(x) (x = 10, 9, 8, 7). INORGANIC CHEMISTRY, 42(17), 5219-5230. doi:10.1021/ic030118r

Timoshkin, A. Y., & Schaefer, H. F. (2003). Fascinating transformations of donor-acceptor complexes of group 13 metal (Al, Ga, In) derivatives with nitriles and isonitriles: From monomeric cyanides to rings and cages. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 125(33), 9998-10011. doi:10.1021/ja030117y

Papas, B. N., Wang, S. Y., DeYonker, N. J., Woodcock, H. L., & Schaefer, H. F. (2003). Naphthalenyl, anthracenyl, tetracenyl, and pentacenyl radicals and their anions. JOURNAL OF PHYSICAL CHEMISTRY A, 107(32), 6311-6316. doi:10.1021/jp030494x

Kaiser, R. I., Vereecken, L., Peeters, J., Bettinger, H. F., Schleyer, P. V., & Schaefer, H. F. (2003). Elementary reactions of the phenyl radical, C6H5, with C3H4 isomers, and of benzene, C6H6, with atomic carbon in extraterrestrial environments. ASTRONOMY & ASTROPHYSICS, 406(2), 385-391. doi:10.1051/0004-6361:20030773

Guo, R., Balasubramanian, K., & Schaefer, H. F. (2003). The treacherous potential energy hypersurface of AgSiO. JOURNAL OF CHEMICAL PHYSICS, 118(23), 10623-10630. doi:10.1063/1.1573175

Moran, D., Stahl, F., Bettinger, H. F., Schaefer, H. F., & Schleyer, P. V. (2003). Towards graphite: Magnetic properties of large polybenzenoid hydrocarbons. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 125(22), 6746-6752. doi:10.1021/ja034497z

Gonzales, J. M., Pak, C., Cox, R. S., Allen, W. D., Schaefer, H. F., Csaszar, A. G., & Tarczay, G. (2003). Definitive ab initio studies of model S(N)2 reactions CH3X+F- (X = F, Cl, CN, OH, SH, NH2, PH2). CHEMISTRY-A EUROPEAN JOURNAL, 9(10), 2173-2192. doi:10.1002/chem.200204408

Valeev, E. F., Allen, W. D., Hernandez, R., Sherrill, C. D., & Schaefer, H. F. (2003). On the accuracy limits of orbital expansion methods: Explicit effects of k-functions on atomic and molecular energies. JOURNAL OF CHEMICAL PHYSICS, 118(19), 8594-8610. doi:10.1063/1.1566744

Timoshkin, A. Y., Sevast'yanova, T. N., Davydova, E. I., Suvorov, A. V., & Schaefer, H. F. (2003). Quantum-chemical study of adducts of silicon halides with nitrogen-containing donors: IV. Adducts with pyridine. RUSSIAN JOURNAL OF GENERAL CHEMISTRY, 73(5), 765-775. doi:10.1023/A:1026143105189

Pak, C., Sari, L., Rienstra-Kiracofe, J. C., Wesolowski, S. S., Horny, L., Yamaguchi, Y., & Schaefer, H. F. (2003). Theoretical characterization of the disilaethynyl anion (Si2H-). JOURNAL OF CHEMICAL PHYSICS, 118(16), 7256-7266. doi:10.1063/1.1561831

Kenny, J. P., Allen, W. D., & Schaefer, H. F. (2003). Complete basis set limit studies of conventional and R12 correlation methods: The silicon dicarbide (SiC(2)) barrier to linearity. JOURNAL OF CHEMICAL PHYSICS, 118(16), 7353-7365. doi:10.1063/1.1558533

Xu, Z. F., Xie, Y. M., Feng, W. L., & Schaefer, H. F. (2003). Systematic investigation of electronic and molecular structures for the first transition metal series metallocenes M(C5H5)(2) (M = V, Cr, Mn, Fe, Co, and Ni). JOURNAL OF PHYSICAL CHEMISTRY A, 107(15), 2716-2729. doi:10.1021/jp0219855

Woodcock, H. L., Hodoscek, M., Sherwood, P., Lee, Y. S., Schaefer, H. F., & Brooks, B. R. (2003). Exploring the quantum mechanical/molecular mechanical replica path method: a pathway optimization of the chorismate to prephenate Claisen rearrangement catalyzed by chorismate mutase. In THEORETICAL CHEMISTRY ACCOUNTS Vol. 109 (pp. 140-148). doi:10.1007/s00214-002-0421-3

Fokin, A. A., Schreiner, P. R., Kozhushkov, S. I., Sattelmeyer, K. W., Schaefer, H. F., & de Meijere, A. (2003). Delocalizations in sigma-radical cations: The intriguing structures of ionized [n]rotanes. ORGANIC LETTERS, 5(5), 697-700. doi:10.1021/ol027479f

King, R. B., Schaefer, H. F., Li, S., & Richardson, N. A. (2003). Unsaturation in homoleptic binuclear chromium carbonyls as studied by density functional theory.. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Vol. 225 (pp. U143). Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000187918000752&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Ilieva, S., Galabov, B., Musaev, D. G., Morokuma, K., & Schaefer, H. F. (2003). Computational study of the aminolysis of esters. The reaction of methylformate with ammonia. JOURNAL OF ORGANIC CHEMISTRY, 68(4), 1496-1502. doi:10.1021/jo0263723

Gonzales, J. M., Barden, C. J., Brown, S. T., Schleyer, P. V., Schaefer, H. F., & Li, Q. S. (2003). Cyclopentadiene annulated polycyclic aromatic hydrocarbons: Investigations of electron affinities. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 125(4), 1064-1071. doi:10.1021/ja0210502

Richardson, N. A., Wesolowski, S. S., & Schaefer, H. F. (2003). The adenine-thymine base pair radical anion: Adding an electron results in a major structural change. JOURNAL OF PHYSICAL CHEMISTRY B, 107(3), 848-853. doi:10.1021/jp0221111

Xu, W. G., Li, G. L., Yu, G. A., Zhao, Y., Li, Q. S., Xie, Y. M., & Schaefer, H. F. (2003). The arsenic fluorides AsFn (n=1-6) and their anions: Structures, thermochemistry, and electron affinities. JOURNAL OF PHYSICAL CHEMISTRY A, 107(2), 258-266. doi:10.1021/jp021825t

Gregoire, G., Brinkmann, N. R., van Heijnsbergen, D., Schaefer, H. F., & Duncan, M. A. (2003). Infrared photodissociation spectroscopy of Mg+(CO2)(n) and Mg+(CO2)(n)Ar clusters. JOURNAL OF PHYSICAL CHEMISTRY A, 107(2), 218-227. doi:10.1021/jp026373z

Xie, Y. M., Schaefer, H. F., & Cotton, F. A. (2003). The radical anions and the electron affinities of perfluorinated benzene, naphthalene and anthracene. CHEMICAL COMMUNICATIONS, (1), 102-103. doi:10.1039/b208831m

Li, S., Richardson, N. A., Xie, Y. M., King, R. B., & Schaefer, H. F. (2003). The rule breaking Cr-2(CO)(10). A 17 electron Cr system or a Cr=Cr double bond?. FARADAY DISCUSSIONS, 124, 315-329. doi:10.1039/b210975c

Xie, Y. M., & Schaefer, H. F. (2003). The characterization of metal-metal bonds in unsaturated binuclear homoleptic transition metal carbonyls. The compliance matrix. ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 217(3), 189-203. doi:10.1524/zpch.217.3.189.20468

Pak, C., Xie, Y. M., & Schaefer, H. F. (2003). Electron affinities of the dibromine oxides: Br2On (n=0-4). MOLECULAR PHYSICS, 101(1-2), 211-225. doi:10.1080/0026897021000026845

Li, Q. S., Lu, S. F., Xu, W. G., Xie, Y. M., & Schaefer, H. F. (2002). Molecular structures and electron affinities for the chlorine oxides ClOO, CllOOO, and ClO3 (C-3v). JOURNAL OF PHYSICAL CHEMISTRY A, 106(51), 12324-12330. doi:10.1021/jp020362o

Moran, D., Sukcharoenphon, K., Puchta, R., Schaefer, H. F., Schleyer, P. V., & Hoff, C. D. (2002). 2-pyridinethiol/2-pyridinethione tautomeric equilibrium. A comparative experimental and computational study. JOURNAL OF ORGANIC CHEMISTRY, 67(25), 9061-9069. doi:10.1021/jo0263768

Woodcock, H. L., Schaefer, H. F., & Schreiner, P. R. (2002). Problematic energy differences between cumulenes and poly-ynes: Does this point to a systematic improvement of density functional theory?. JOURNAL OF PHYSICAL CHEMISTRY A, 106(49), 11923-11931. doi:10.1021/jp0212895

Horny, L., Petraco, N. D. K., & Schaefer, H. F. (2002). Odd carbon long linear chains HC2n+1H (n=4-11): Properties of the neutrals and radical anions. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 124(49), 14716-14720. doi:10.1021/ja0210190

Li, Q. S., Zhao, J. F., Xie, Y. M., & Schaefer, H. F. (2002). Electron affinities, molecular structures, and thermochemistry of the fluorine, chlorine and bromine substituted methyl radicals. MOLECULAR PHYSICS, 100(23), 3615-3648. doi:10.1080/0026897021000021804

Sari, L., Peterson, K. A., Yamaguchi, Y., & Schaefer, H. F. (2002). An L-shaped equilibrium geometry for germanium dicarbide (GeC2)? Interesting effects of zero-point vibration, scalar relativity, and core-valence correlation. JOURNAL OF CHEMICAL PHYSICS, 117(22), 10008-10018. doi:10.1063/1.1518966

Xie, Y. M., Wang, W. N., Fan, K. N., & Schaefer, H. F. (2002). Ring structure of the NO dimer radical cation: A possible new assignment of the mysterious IR absorption at 1424 cm(-1). JOURNAL OF CHEMICAL PHYSICS, 117(21), 9727-9732. doi:10.1063/1.1516807

Li, Q. S., Lu, R. H., Xie, Y. M., & Schaefer III, H. F. (2002). Molecules for materials: Germanium hydride neutrals and anions. Molecular structures, electron affinities, and thermochemistry of GeHn/GeH(-)n (n=0-4) and Ge2Hn/Ge2Hn- (n=0-6). JOURNAL OF COMPUTATIONAL CHEMISTRY, 23(16), 1642-1655. doi:10.1002/jcc.10397

Petraco, N. D. K., Horny, L., Schaefer, H. F., & Hubac, I. (2002). Brillouin-Wigner coupled cluster theory: Fock-space approach. JOURNAL OF CHEMICAL PHYSICS, 117(21), 9580-9587. doi:10.1063/1.1516802

Sattelmeyer, K. W., & Schaefer, H. F. (2002). The nu(5) vibrational frequency of the vinyl radical: Conflict between theory and experiment. JOURNAL OF CHEMICAL PHYSICS, 117(17), 7914-7916. doi:10.1063/1.1510123

Schuurman, M. S., Pak, C., & Schaefer, H. F. (2002). What to do about unpaired electrons? A hydrocarbon hexaradical with three Closs diradicals linked by 1,3,5-trimethylbenzene as ferromagnetic coupler. JOURNAL OF CHEMICAL PHYSICS, 117(15), 7147-7152. doi:10.1063/1.1506914

Timoshkin, A. Y., Sevast'yanova, T. N., Davydova, E. I., Suvorov, A. V., & Schaefer, H. F. (2002). Quantum-chemical study of the adducts of silicon halides with nitrogen-containing donors: I. Adducts with ammonia. RUSSIAN JOURNAL OF GENERAL CHEMISTRY, 72(10), 1576-1585. doi:10.1023/A:1023387601235

Stahl, F., Schleyer, P. V., Jiao, H. J., Schaefer, H. F., Chen, K. H., & Allinger, N. L. (2002). Resurrection of neutral tris-homoaromaticity. JOURNAL OF ORGANIC CHEMISTRY, 67(19), 6599-6611. doi:10.1021/jo016358a

Richardson, N. A., Wesolowski, S. S., & Schaefer, H. F. (2002). Electron affinity of the guanine-cytosine base pair and structural perturbations upon anion formation. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 124(34), 10163-10170. doi:10.1021/ja020009w

Barden, C. J., Charbonneau, P., & Schaefer, H. F. (2002). Group 13-group 16 heterocubanes [RM(mu(3)-E)](4) (R = H, CH3; M = Al, Ga, In; E = O, S, Se, Te) and group 13 cubanes [RM(mu(3)-M)](4) (R = F, Cl, CH3, NO2; M = Al, Ga, In): A structural study. ORGANOMETALLICS, 21(17), 3605-3609. doi:10.1021/om0202672

Timoshkin, A. Y., Davydova, E. I., Sevastianova, T. N., Suvorov, A. V., & Schaefer, H. F. (2002). Relationship between the energy of donor-acceptor bond and the reorganization energy in molecular complexes. In INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY Vol. 88 (pp. 436-440). doi:10.1002/qua.10073

Petraco, N. D. K., Allen, W. D., & Schaefer, H. F. (2002). Fragmentation path for hydrogen atom dissociation from methoxy radical. JOURNAL OF CHEMICAL PHYSICS, 116(23), 10229-10237. doi:10.1063/1.1477180

Sattelmeyer, K. W., Schaefer, H. F., & Stanton, J. F. (2002). The global minimum structure of SiC3: The controversy continues. JOURNAL OF CHEMICAL PHYSICS, 116(21), 9151-9153. doi:10.1063/1.1480868

Moran, D., Stahl, F., Jemmis, E. D., Schaefer, H. F., & Schleyer, P. V. (2002). Structures, stabilities, and ionization potentials of dodecahedrane endohedral complexes. JOURNAL OF PHYSICAL CHEMISTRY A, 106(20), 5144-5154. doi:10.1021/jp014471z

Horny, L., Petraco, N. D. K., Pak, C., & Schaefer, H. F. (2002). What is the nature of polyacetylene neutral and anionic chains HC2nH and HC2nH- (n=6-12) that have recently been observed?. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 124(20), 5861-5864. doi:10.1021/ja012014q

Galabov, B., Kenny, J. P., Schaefer, H. F., & Durig, J. R. (2002). Conformational stability of 3-fluoropropene: A challenging problem for both theory and experiment. JOURNAL OF PHYSICAL CHEMISTRY A, 106(15), 3625-3628. doi:10.1021/jp011851b

Hoffmann, M. R., Sherrill, C. D., Leininger, M. L., & Schaefer, H. F. (2002). Optimization of MCSCF excited states using directions of negative curvature. CHEMICAL PHYSICS LETTERS, 355(1-2), 183-192. doi:10.1016/S0009-2614(02)00208-7

Vereecken, L., Peeters, J., Bettinger, H. F., Kaiser, R. I., Schleyer, P. V., & Schaefer, H. F. (2002). Reaction of phenyl radicals with propyne. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 124(11), 2781-2789. doi:10.1021/ja017018+

Brown, S. T., Petraco, N. D. K., Yamaguchi, Y., & Schaefer, H. F. (2002). (X)over-tilde(3)Sigma(-) and (A)over-tilde (3)Pi electronic states of linear disilaketenylidene (SiSiO): analysis of the Renner effect in the (A)over-tilde (3)Pi state. Comparison with the analogous multiple bonded systems SiCO, CSiO, and CCO. POLYHEDRON, 21(5-6), 599-609. doi:10.1016/S0277-5387(02)00830-6

Timoshkin, A. Y., Bettinger, H. F., & Schaefer, H. F. (2002). Ring, chain, and cluster compounds in the Cl-Ga-N-H system. INORGANIC CHEMISTRY, 41(4), 738-747. doi:10.1021/ic010931r

Hahndorf, I., Lee, Y. T., Kaiser, R. I., Vereecken, L., Peeters, J., Bettinger, H. F., . . . Schaefer, H. F. (2002). A combined crossed-beam, ab initio, and Rice-Ramsperger-Kassel-Marcus investigation of the reaction of carbon atoms C(P-3(j)) with benzene, C6H6(X (1)A(1g)) and d(6)-benzene, C6D6(X (1)A(1g)). JOURNAL OF CHEMICAL PHYSICS, 116(8), 3248-3262. doi:10.1063/1.1418744

Li, Q. S., Li, G. L., Xu, W. G., Xie, Y. M., & Schaefer, H. F. (2002). Molecules for materials: Structures, thermochemistry, and electron affinities of the digermanium fluorides Ge2Fn/Ge2Fn- (n=1-6): A wealth of unusual structures. CHEMPHYSCHEM, 3(2), 179-+. doi:10.1002/1439-7641(20020215)3:2<179::AID-CPHC179>3.0.CO;2-4

Galabov, B., Yamaguchi, Y., Remington, R. B., & Schaefer, H. F. (2002). High level ab initio quantum mechanical predictions of infrared intensities. JOURNAL OF PHYSICAL CHEMISTRY A, 106(5), 819-832. doi:10.1021/jp013297b

Brinkmann, N. R., Schaefer, H. F., Sanderson, C. T., & Kutal, C. (2002). Can the radical anion of alkyl-2-cyanoacrylates initiate anionic polymerization of these instant adhesive monomers?. JOURNAL OF PHYSICAL CHEMISTRY A, 106(5), 847-853. doi:10.1021/jp0141301

Brinkmann, N. R., Richardson, N. A., Wesolowski, S. S., Yamaguchi, Y., & Schaefer, H. F. (2002). Characterization of the (X)over-tilde(2)A(1) and (a)over-tilde(4)A(2) electronic states of CH2+. CHEMICAL PHYSICS LETTERS, 352(5-6), 505-510. doi:10.1016/S0009-2614(01)01475-0

Rocque, B. G., Gonzales, J. M., & Schaefer, H. F. (2002). An analysis of the conformers of 1,5-hexadiene. MOLECULAR PHYSICS, 100(4), 441-446. doi:10.1080/00268970110081412

Jensen, P., Wesolowski, S. S., Brinkmann, N. R., Richardson, N. A., Yamaguchi, Y., Schaefer, H. F., & Bunker, P. R. (2002). A theoretical study of (a)over-tilde (4)A(2) CH2+. JOURNAL OF MOLECULAR SPECTROSCOPY, 211(2), 254-261. doi:10.1006/jmsp.2001.8503

Tschumper, G. S., Leininger, M. L., Hoffman, B. C., Valeev, E. F., Schaefer, H. F., & Quack, M. (2002). Anchoring the water dimer potential energy surface with explicitly correlated computations and focal point analyses. JOURNAL OF CHEMICAL PHYSICS, 116(2), 690-701. doi:10.1063/1.1408302

Wesolowski, S. S., Brinkmann, N. R., Valeev, E. F., Schaefer, H. F., Repasky, M. P., & Jorgensen, W. L. (2002). Three- versus four-coordinate phosphorus in the gas phase and in solution: Treacherous relative energies for phosphine oxide and phosphinous acid. JOURNAL OF CHEMICAL PHYSICS, 116(1), 112-122. doi:10.1063/1.1418440

Stahl, F., Schleyer, P. V., Schaefer, H. F., & Kaiser, R. I. (2002). Reactions of ethynyl radicals as a source of C-4 and C-5 hydrocarbons in Titan's atmosphere. PLANETARY AND SPACE SCIENCE, 50(7-8), 685-692. doi:10.1016/S0032-0633(02)00014-4

Timoshkin, A. Y., & Schaefer, H. F. (2002). From "parasitic" association reactions toward the stoichiometry controlled gas phase synthesis of nanoparticles: A theoretically driven challenge for experimentalists. CHEMICAL RECORD, 2(5), 319-338. doi:10.1002/tcr.10037

Kaiser, R. I., Stahl, F., Schleyer, P. V., & Schaefer, H. F. (2002). Atomic and molecular hydrogen elimination in the crossed beam reaction of d1-ethinyl radicals C2D(X (2)Sigma(+)) with acetylene, C2H2(X (1)Sigma(+)(g)): Dynamics of d1-diacetylene (HCCCCD) and d1-butadiynyl (DCCCC) formation. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 4(13), 2950-2958. doi:10.1039/b110559k

Rienstra-Kiracofe, J. C., Tschumper, G. S., Schaefer, H. F., Nandi, S., & Ellison, G. B. (2002). Atomic and molecular electron affinities: Photoelectron experiments and theoretical computations. CHEMICAL REVIEWS, 102(1), 231-282. doi:10.1021/cr990044u

Gonzales, J. M., Cox, R. S., Brown, S. T., Allen, W. D., & Schaefer, H. F. (2001). Assessment of density functional theory for model S(N)2 reactions: CH(3)X+F(-) (X = F, Cl, CN, OH, SH, NH(2), PH(2)). JOURNAL OF PHYSICAL CHEMISTRY A, 105(50), 11327-11346. doi:10.1021/jp012892a

Richardson, N. A., Xie, Y. M., King, R. B., & Schaefer, H. F. (2001). Flat potential energy surface of the saturated binuclear homoleptic chromium carbonyl Cr-2(CO)(11) with one, two, and three bridging carbonyls: Comparison with the well-known [HCr2(CO)(10)](-) anion and the related [(mu-H)(2)Cr-2(CO)(9)](2-) and [(mu-H)(2)Cr-2(CO)(8)](2-) dianions. JOURNAL OF PHYSICAL CHEMISTRY A, 105(49), 11134-11143. doi:10.1021/jp013347c

Hofmann, M., & Schaefer, H. F. (2001). Structure and reactivity of the vinylcyclopropane radical cation. JOURNAL OF MOLECULAR STRUCTURE, 599(1-3), 95-116. doi:10.1016/S0022-2860(01)00848-1

Martin, N. H., Brown, J. D., Nance, K. H., Schaefer, H. F., Schleyer, P. V., Wang, Z. X., & Woodcock, H. L. (2001). Analysis of the origin of through-space proton NMR deshielding by selected organic functional groups. ORGANIC LETTERS, 3(24), 3823-3826. doi:10.1021/ol016500u

Schaefer, H. F. (2001). Computers and molecular quantum mechanics: 1965-2001, a personal perspective. In JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM Vol. 573 (pp. 129-137). doi:10.1016/S0166-1280(01)00539-5

Leininger, M. L., Sherrill, C. D., Allen, W. D., & Schaefer, H. F. (2001). Systematic study of selected diagonalization methods for configuration interaction matrices. JOURNAL OF COMPUTATIONAL CHEMISTRY, 22(13), 1574-1589. doi:10.1002/jcc.1111

Sari, L., Yamaguchi, Y., & Schaefer, H. F. (2001). Coupled cluster study of the (X)over-tilde(2)Pi and (A)over-tilde(2)Sigma(+) electronic states of the HCGe radical: Renner-Teller splitting and the effects of relativistic corrections. JOURNAL OF CHEMICAL PHYSICS, 115(13), 5932-5942. doi:10.1063/1.1398098

Ignatyev, I. S., & Schaefer, H. F. (2001). Stable hexacoordinated neutral complexes between silyl halides and two water or two ammonia molecules: SiX4Y2 (X = H, F, Cl; Y=H2O, NH3). JOURNAL OF PHYSICAL CHEMISTRY A, 105(32), 7665-7671. doi:10.1021/jp0104334

Kenny, J. P., Krueger, K. M., Rienstra-Kiracofe, J. C., & Schaefer, H. F. (2001). C5H4: Pyramidane and its low-lying isomers. JOURNAL OF PHYSICAL CHEMISTRY A, 105(32), 7745-7750. doi:10.1021/jp011642r

Pak, C., Wesolowski, S. S., Rienstra-Kiracofe, J. C., Yamaguchi, Y., & Schaefer, H. F. (2001). What is the true electronic ground state of the disilaethynyl radical (SiSiH): B-2(1) or (2)A(1)?. JOURNAL OF CHEMICAL PHYSICS, 115(5), 2157-2164. doi:10.1063/1.1384418

Ignatyev, I. S., & Schaefer, H. F. (2001). Role of hexacoordinated silicon intermediates in the hydrolysis and racemization reactions of silyl halides. ORGANOMETALLICS, 20(14), 3113-3121. doi:10.1021/om010181t

Schaefer, H. F., & King, R. B. (2001). Unsaturated binuclear homoleptic metal carbonyls M-2(CO)(x)(M = Fe, Co, Ni; x = 5, 6, 7, 8). Are multiple bonds between transition metals possible for these molecules?. In PURE AND APPLIED CHEMISTRY Vol. 73 (pp. 1059-1073). doi:10.1351/pac200173071059

Sattelmeyer, K. W., Schaefer, H. F., & Stanton, J. F. (2001). The equilibrium structure of the ammonium radical Rydberg ground state. JOURNAL OF CHEMICAL PHYSICS, 114(22), 9863-9865. doi:10.1063/1.1371259

Li, G. L., Li, Q. S., Xu, W. G., Xie, Y. M., & Schaefer, H. F. (2001). Structures, thermochemistry, and electron affinities of the disilicon fluorides, Si2Fn/Si2Fn- (n=1-6). MOLECULAR PHYSICS, 99(12), 1053-1074. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000169229300007&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Woodcock, H. L., Wesolowski, S. S., Yamaguchi, Y., & Schaefer, H. F. (2001). A systematic study of the (X)over-tilde B-2(1), (A)over-bar (2)A(1), and (B)over-bar B-2(2) states of the neutral radical PH2. JOURNAL OF PHYSICAL CHEMISTRY A, 105(20), 5037-5045. doi:10.1021/jp0042258

Woodcock, H. L., Moran, D., Schleyer, P. V. R., & Schaefer, H. F. (2001). The Almost Bottleable Triplet Carbene:  2,6-dibromo-4- tert -butyl-2‘,6‘-bis(trifluoromethyl)-4‘-isopropyldiphenylcarbene. Journal of the American Chemical Society, 123(18), 4331-4335. doi:10.1021/ja003552q

Wesolowski, S. S., Leininger, M. L., Pentchev, P. N., & Schaefer, H. F. (2001). Electron affinities of the DNA and RNA bases. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 123(17), 4023-4028. doi:10.1021/ja003814o

King, R. A., Luthi, H. P., Schaefer, H. F., Glarner, F., & Burger, U. (2001). The photohydration of N-alkylypyridinium salts: Theory and experiment. CHEMISTRY-A EUROPEAN JOURNAL, 7(8), 1734-1742. doi:10.1002/1521-3765(20010417)7:8<1734::AID-CHEM17340>3.0.CO;2-0

Timoshkin, A. Y., Bettinger, H. F., & Schaefer, H. F. (2001). DFT modeling of chemical vapor deposition of GaN from organogallium precursors. 2. Structures of the oligomers and thermodynamics of the association processes. JOURNAL OF PHYSICAL CHEMISTRY A, 105(13), 3249-3258. doi:10.1021/jp002380g

Timoshkin, A. Y., Bettinger, H. F., & Schaefer, H. F. (2001). DFT modeling of chemical vapor deposition of GaN from organogallium precursors. 1. Thermodynamics of elimination reactions. JOURNAL OF PHYSICAL CHEMISTRY A, 105(13), 3240-3248. doi:10.1021/jp002379h

Brinkmann, N. R., Rienstra-Kiracofe, J. C., & Schaefer, H. F. (2001). Electron affinities of cyano-substituted ethylenes. MOLECULAR PHYSICS, 99(8), 663-675. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000167516800006&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Ignatyev, I. S., Schaefer, H. F., & Schleyer, P. V. (2001). Triplet states of carbenium and silylium cations. CHEMICAL PHYSICS LETTERS, 337(1-3), 158-168. doi:10.1016/S0009-2614(01)00150-6

Valeev, E. F., Allen, W. D., East, A. L. L., Csaszar, A. G., & East, A. L. L. (2001). Interlocking triplet electronic states of isocyanic acid: Sources of nonadiabatic photofragmentation dynamics. JOURNAL OF PHYSICAL CHEMISTRY A, 105(12), 2716-2730. doi:10.1021/jp0039114

Sari, L., Gonzales, J. M., Yamaguchi, Y., & Schaefer, H. F. (2001). The (X)over-tilde (2)Pi and (A)over-tilde (2)Sigma(+) electronic states of the HCSi radical: Characterization of the Renner-Teller effect in the ground state. JOURNAL OF CHEMICAL PHYSICS, 114(10), 4472-4478. doi:10.1063/1.1345512

Kenny, J. P., King, R. B., & Schaefer, H. F. (2001). Cobalt-cobalt multiple bonds in homoleptic carbonyls? Co-2(CO)(x) (x=5-8) structures, energetics, and vibrational spectra. INORGANIC CHEMISTRY, 40(5), 900-911. doi:10.1021/ic001279n

Stahl, F., Schleyer, P. V., Bettinger, H. F., Kaiser, R. I., Lee, Y. T., & Schaefer, H. F. (2001). Reaction of the ethynyl radical, C2H, with methylacetylene, CH3CCH, under single collision conditions: Implications for astrochemistry. JOURNAL OF CHEMICAL PHYSICS, 114(8), 3476-3487. doi:10.1063/1.1331360

Kaiser, R. I., Chiong, C. C., Asvany, O., Lee, Y. T., Stahl, F., Schleyer, P. V., & Schaefer, H. F. (2001). Chemical dynamics of d1-methyldiacetylene (CH3CCCCD; X (1)A(1)) and d1-ethynylallene (H2CCCH(C2D); X (1)A ') formation from reaction of C2D(X (2)Sigma(+)) with methylacetylene, CH3CCH(X (1)A(1)). JOURNAL OF CHEMICAL PHYSICS, 114(8), 3488-3496. doi:10.1063/1.1330233

Valeev, E. F., Allen, W. D., Schaefer, H. F., & Csaszar, A. G. (2001). The second-order Moller-Plesset limit for the barrier to linearity of water. JOURNAL OF CHEMICAL PHYSICS, 114(7), 2875-2878. doi:10.1063/1.1346576

Brinkmann, N. R., Wesolowski, S. S., & Schaefer, H. F. (2001). Coupled-cluster characterization of the ground and excited states of the CH2N and CH2P radicals. JOURNAL OF CHEMICAL PHYSICS, 114(7), 3055-3064. doi:10.1063/1.1337062

Rienstra-Kiracofe, J. C., Barden, C. J., Brown, S. T., & Schaefer, H. F. (2001). Electron affinities of polycyclic aromatic hydrocarbons. JOURNAL OF PHYSICAL CHEMISTRY A, 105(3), 524-528. doi:10.1021/jp003196y

Timoshkin, A. Y., Suvorov, A. V., & Schaefer, H. F. (2001). Structural and thermodynamic characteristics of compounds X2MYH2 (M = Al, Ga, In; X = F, Cl, Br. I; Y=N, P, As) formed by hydrogen halide elimination from donor-acceptor complexes X3MYH3. RUSSIAN JOURNAL OF GENERAL CHEMISTRY, 71(1), 8-14. doi:10.1023/A:1012308801720

Timoshkin, A. Y., Bettinger, H. F., & Schaefer, H. F. (2001). A theoretical approach to the single-source precursor concept: quantum chemical modeling of gas-phase reactions. JOURNAL OF CRYSTAL GROWTH, 222(1-2), 170-182. doi:10.1016/S0022-0248(00)00903-9

Kaiser, R. I., Le, T. N., Nguyen, T. L., Mebel, A. M., Balucani, N., Lee, Y. T., . . . Schaefer, H. F. (2001). A combined crossed molecular beam and ab initio investigation of C(2) and C(3) elementary reactions with unsaturated hydrocarbons - pathways to hydrogen deficient hydrocarbon radicals in combustion flames. In FARADAY DISCUSSIONS Vol. 119 (pp. 51-66). doi:10.1039/b101967h

Yamaguchi, Y., Brown, S. T., Petraco, N. D. K., & Schaefer, H. F. (2000). The 2-silaketenyl radical (HCSiO): Ground and first excited electronic states. JOURNAL OF MOLECULAR STRUCTURE, 556(1-3), 293-302. doi:10.1016/S0022-2860(00)00647-5

Pak, C., Rienstra-Kiracofe, J. C., & Schaefer, H. F. (2000). Electron affinities of silicon hydrides: SiHn (n=0-4) and Si2Hn (n=0-6). JOURNAL OF PHYSICAL CHEMISTRY A, 104(47), 11232-11242. doi:10.1021/jp003029y

Petraco, N. D. K., Brown, S. T., Yamaguchi, Y., & Schaefer, H. F. (2000). The 2-silaketenylidene (CSiO) radical: Electronic structure of the (X)over-tilde (3)Sigma(-) and (A)over-tilde (3)Pi states. JOURNAL OF PHYSICAL CHEMISTRY A, 104(45), 10165-10172. doi:10.1021/jp001080w

Rienstra-Kiracofe, J. C., Allen, W. D., & Schaefer, H. F. (2000). The C2H5+O-2 reaction mechanism: High-level ab initio characterizations. JOURNAL OF PHYSICAL CHEMISTRY A, 104(44), 9823-9840. doi:10.1021/jp001041k

Xie, Y. M., Schaefer, H. F., & King, R. B. (2000). Binuclear homoleptic iron carbonyls: Incorporation of formal iron-iron single, double, triple, and quadruple bonds, Fe-2(CO)(x) (x = 9, 8, 7, 6). JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 122(36), 8746-8761. doi:10.1021/ja001162y

Bettinger, H. F., Schleyer, P. V., Schaefer, H. F., Schreiner, P. R., Kaiser, R. I., & Lee, Y. T. (2000). The reaction of benzene with a ground state carbon atom, C(P-3(j)). JOURNAL OF CHEMICAL PHYSICS, 113(10), 4250-4264. doi:10.1063/1.1286300

Valeev, E. F., & Schaefer, H. F. (2000). Evaluation of two-electron integrals for explicit r(12) theories. JOURNAL OF CHEMICAL PHYSICS, 113(10), 3990-3995. doi:10.1063/1.1288375

Kim, S. J., & Schaefer, H. F. (2000). Dimethyldioxirane, carbonyl oxide, and the transition state connecting them: Electronic structures, relative energies, and vibrational frequencies. JOURNAL OF PHYSICAL CHEMISTRY A, 104(33), 7892-7897. doi:10.1021/jp001153b

Wesolowski, S. S., Valeev, E. F., King, R. A., Baranovski, V., & Schaefer, H. F. (2000). The not-so-peculiar case of calcium oxide: a weakness in atomic natural orbital basis sets for calcium. MOLECULAR PHYSICS, 98(16), 1227-1231. doi:10.1080/00268970050080582

Xie, Y. M., & Schaefer, H. F. (2000). The puzzling infrared spectra of the nitric oxide dimer radical cation: a systematic application of Brueckner methods. MOLECULAR PHYSICS, 98(14), 955-959. doi:10.1080/00268970050032800

Xie, Y. M., Schaefer, H. F., Wang, Y., Fu, X. Y., & Liu, R. Z. (2000). Electron affinities of the bromine oxides BrOn, n=1-4. MOLECULAR PHYSICS, 98(13), 879-890. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000087766100005&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Barden, C. J., Rienstra-Kiracofe, J. C., & Schaefer, H. F. (2000). Homonuclear 3d transition-metal diatomics: A systematic density functional theory study. JOURNAL OF CHEMICAL PHYSICS, 113(2), 690-700. doi:10.1063/1.481916

Wesolowski, S. S., King, R. A., Schaefer, H. F., & Duncan, M. A. (2000). Coupled-cluster electronic spectra for the Ca+-acetylene pi complex and comparisons to its alkaline earth analogs. JOURNAL OF CHEMICAL PHYSICS, 113(2), 701-706. doi:10.1063/1.481845

Gonzales, J. M., King, R. A., & Schaefer, H. F. (2000). Analyses of the ScO- and ScO2- photoelectron spectra. JOURNAL OF CHEMICAL PHYSICS, 113(2), 567-572. doi:10.1063/1.481832

Leininger, M. L., Allen, W. D., Schaefer, H. F., & Sherrill, C. D. (2000). Is Moller-Plesset perturbation theory a convergent ab initio method?. JOURNAL OF CHEMICAL PHYSICS, 112(21), 9213-9222. doi:10.1063/1.481764

Decker, B. K., Adams, N. G., Babcock, L. M., Crawford, T. D., & Schaefer, H. F. (2000). Thermokinetic proton transfer and ab initio studies of the [2H,S,O](+) system. The proton affinity of HSO. JOURNAL OF PHYSICAL CHEMISTRY A, 104(19), 4636-4647. doi:10.1021/jp000742e

Brown, S. T., Yamaguchi, Y., & Schaefer, H. F. (2000). (X)over-tilde (3)Sigma(-) and (A)over-tilde (3)Pi electronic states of ketenylidene (CCO): Analysis of the Renner effect in the upper state. JOURNAL OF PHYSICAL CHEMISTRY A, 104(16), 3603-3612. doi:10.1021/jp9937712

Barden, C. J., & Schaefer, H. F. (2000). The singlet-triplet separation in dichlorocarbene: A surprising difference between theory and experiment. JOURNAL OF CHEMICAL PHYSICS, 112(15), 6515-6516. doi:10.1063/1.481601

Petraco, N. D. K., Wesolowski, S. S., Leininger, M. L., & Schaefer, H. F. (2000). Coupled-cluster studies of the hyperfine splitting constants of the thioformyl radical. JOURNAL OF CHEMICAL PHYSICS, 112(14), 6245-6254. doi:10.1063/1.481599

King, R. A., Allen, W. D., & Schaefer, H. F. (2000). On apparent quantized transition-state thresholds in the photofragmentation of acetaldehyde. JOURNAL OF CHEMICAL PHYSICS, 112(13), 5585-5592. doi:10.1063/1.481598

Rienstra-Kiracofe, J. C., Ellison, G. B., Hoffman, B. C., & Schaefer, H. F. (2000). The electron affinities of C3O and C4O. JOURNAL OF PHYSICAL CHEMISTRY A, 104(11), 2273-2280. doi:10.1021/jp9918104

Kaiser, R. I., Asvany, O., Lee, Y. T., Bettinger, H. F., Schleyer, P. V., & Schaefer, H. F. (2000). Crossed beam reaction of phenyl radicals with unsaturated hydrocarbon molecules. I. Chemical dynamics of phenylmethylacetylene (C6H5CCCH3;X (1)A(')) formation from reaction of C6H5(X (2)A(1)) with methylacetylene, CH3CCH(X (1)A(1)). JOURNAL OF CHEMICAL PHYSICS, 112(11), 4994-5001. doi:10.1063/1.481054

Ignatyev, I. S., Schaefer, H. F., King, R. B., & Brown, S. T. (2000). Binuclear homoleptic nickel carbonyls: Incorporation of Ni-Ni single, double, and triple bonds, Ni-2(CO)(x) (x = 5, 6, 7). JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 122(9), 1989-1994. doi:10.1021/ja9914083

Aarset, K., Csaszar, A. G., Sibert, E. L., Allen, W. D., Schaefer, H. F., Klopper, W., & Noga, J. (2000). Anharmonic force field, vibrational energies, and barrier to inversion of SiH3-. JOURNAL OF CHEMICAL PHYSICS, 112(9), 4053-4063. doi:10.1063/1.481596

Provencal, R. A., Casaes, R. N., Roth, K., Paul, J. B., Chapo, C. N., Saykally, R. J., . . . Schaefer, H. F. (2000). Hydrogen bonding in alcohol clusters: A comparative study by infrared cavity ringdown laser absorption spectroscopy. JOURNAL OF PHYSICAL CHEMISTRY A, 104(7), 1423-1429. doi:10.1021/jp9919258

Petraco, N. D. K., Brown, S. T., Yamaguchi, Y., & Schaefer, H. F. (2000). The silaketenylidene (SiCO) molecule: Characterization of the (X)over-tilde(3)Sigma(-) and (A)over-tilde(3)Pi states. JOURNAL OF CHEMICAL PHYSICS, 112(7), 3201-3207. doi:10.1063/1.481593

Yamaguchi, Y., Petraco, N. D. K., Brown, S. T., & Schaefer, H. F. (2000). The 1-silaketenyl radical (HSiCO): Ground and first excited electronic states. JOURNAL OF CHEMICAL PHYSICS, 112(5), 2168-2175. doi:10.1063/1.481591

Xie, Y. M., Schaefer, H. F., & Robinson, G. H. (2000). The gallium-gallium triple bond in a realistic model. A density functional theory study of Na-2[(C6H5)(2)C6H3GaGaC6H3(C6H5)(2)]. CHEMICAL PHYSICS LETTERS, 317(1-2), 174-180. doi:10.1016/S0009-2614(99)01370-6

Hofmann, M., Scheschkewitz, D., Ghaffari, A., Geiseler, G., Massa, W., Schaefer, H. F., & Berndt, A. (2000). Two-electron aromatics with classical and non-classical homobridges. JOURNAL OF MOLECULAR MODELING, 6(2), 257-271. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000085519500023&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Li, X. W., Wei, P. R., Beck, B. C., Xie, Y. M., Schaefer, H. F., Su, J. R., & Robinson, G. H. (2000). Synthesis and molecular structure of an unusual -Ga-Ga-Ga- linked organometallic. CHEMICAL COMMUNICATIONS, (6), 453-454. doi:10.1039/a909451b

Wittkopp, A., Prall, M., Schreiner, P. R., & Schaefer, H. F. (2000). Is SH4, the simplest 10-S-4 sulfurane, observable?. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2(10), 2239-2244. doi:10.1039/b000597p

Scheschkewitz, D., Ghaffari, A., Amseis, P., Unverzagt, M., Subramanian, G., Hofmann, M., . . . Berndt, A. (2000). Bishomoaromatic 1,2,4-triboracyclopentane dianions: Strong three-center, two-electron bonds between three boron atoms. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 39(7), 1272-+. doi:10.1002/(SICI)1521-3773(20000403)39:7<1272::AID-ANIE1272>3.0.CO;2-Z

Crawford, T. D., & Schaefer, H. F. (2000). An introduction to coupled cluster theory for computational chemists. REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 14, 14, 33-136. doi:10.1002/9780470125915.ch2

Timoshkin, A. Y., & Schaefer, H. F. (2000). Ab initio and DFT investigations of Al, Ga, and In tricyanides and triisocyanides. JOURNAL OF STRUCTURAL CHEMISTRY, 41(1), 35-40. doi:10.1007/BF02684725

Richardson, N. A., Rienstra-Kiracofe, J. C., & Schaefer, H. F. (1999). Examination of the stabilities of group 14 (C, Si, Ge, Sn, Pb) congeners of dihydroxycarbene and dioxirane. Comparison to formic acid and hydroperoxycarbene congeners. INORGANIC CHEMISTRY, 38(26), 6271-6277. doi:10.1021/ic9910099

Bunker, P. R., Bludsky, O., Jensen, P., Wesolowski, S. S., Van Huis, T. J., Yamaguchi, Y., & Schaefer, H. F. (1999). The H2O++ ground state potential energy surface. JOURNAL OF MOLECULAR SPECTROSCOPY, 198(2), 371-375. doi:10.1006/jmsp.1999.7970

Richardson, N. A., Rienstra-Kiracofe, J. C., & Schaefer, H. F. (1999). Examining trends in the tetravalent character of group 14 elements (C, Si, Ge, Sn, Pb) with acids and hydroperoxides. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 121(46), 10813-10819. doi:10.1021/ja9922173

King, R. A., Crawford, T. D., Stanton, J. F., & Schaefer, H. F. (1999). Conformations of [10]annulene: More bad news for density functional theory and second-order perturbation theory. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 121(46), 10788-10793. doi:10.1021/ja991429x

Takagi, N., Fukuzawa, K., Osamura, Y., & Schaefer, H. F. (1999). Ion-molecule reactions producing HC3NH+ in interstellar space: Forbiddenness of the reaction between cyclic C3H3+ and the N atom. ASTROPHYSICAL JOURNAL, 525(2), 791-798. doi:10.1086/307914

Hofmann, M., & Schaefer, H. F. (1999). Pathways for the reaction of the butadiene radical cation, [C4H6](center dot+), with ethylene. JOURNAL OF PHYSICAL CHEMISTRY A, 103(44), 8895-8905. doi:10.1021/jp9927707

Bettinger, H. F., Pak, C. H., Xie, Y. M., Schleyer, P. V., & Schaefer, H. F. (1999). The thermodynamic stabilities of tricyclic tetraene C12H12 hydrocarbons. JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, (11), 2377-2381. doi:10.1039/a905221f

Li, Q. S., Li, G. L., Xu, W. G., Xie, Y. M., & Schaefer, H. F. (1999). Structures, thermochemistry, and electron affinities of the germanium fluorides, GeFn/GeFn-(n=1-5). JOURNAL OF CHEMICAL PHYSICS, 111(17), 7945-7953. doi:10.1063/1.480165

Balucani, N., Asvany, O., Chang, A. H. H., Lin, S. H., Lee, Y. T., Kaiser, R. I., . . . Schaefer, H. F. (1999). Crossed beam reaction of cyano radicals with hydrocarbon molecules. II. Chemical dynamics of 1-cyano-1-methylallene (CNCH3CCCH2; X (1)A(')) formation from reaction of CN(X (2)Sigma(+)) with dimethylacetylene CH3CCCH3 (X (1)A(1)(')). JOURNAL OF CHEMICAL PHYSICS, 111(16), 7472-7479. doi:10.1063/1.480071

Balucani, N., Asvany, O., Chang, A. H. H., Lin, S. H., Lee, Y. T., Kaiser, R. I., . . . Schaefer, H. F. (1999). Crossed beam reaction of cyano radicals with hydrocarbon molecules. I. Chemical dynamics of cyanobenzene (C6H5CN; X (1)A(1)) and perdeutero cyanobenzene (C6D5CN; X (1)A(1)) formation from reaction of CN(X (2)Sigma(+)) with benzene C6H6(X (1)A(1g)), and d(6)-benzene C6D6(X (1)A(1g)). JOURNAL OF CHEMICAL PHYSICS, 111(16), 7457-7471. doi:10.1063/1.480070

Yamaguchi, Y., Hoffman, B. C., Stephens, J. C., & Schaefer, H. F. (1999). Three lowest-lying electronic states of NH2. JOURNAL OF PHYSICAL CHEMISTRY A, 103(38), 7701-7708. doi:10.1021/jp991455h

Li, Q. S., Xu, W. G., Xie, Y. M., & Schaefer, H. F. (1999). The electron affinities of the selenium fluorides SeFn (n=1-7). JOURNAL OF PHYSICAL CHEMISTRY A, 103(37), 7496-7505. doi:10.1021/jp9907894

Schaefer, H. F., Crawford, T. D., Wesolowski, S. S., Valeev, E. F., King, R. A., & Leininger, M. L. (1999). The past, present, and future of quantum chemistry.. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 218, U384. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000082034001109&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Bettinger, H. F., Rienstra-Kiracofe, J. C., Hoffman, B. C., Schaefer, H. F., Baldwin, J. E., & Schleyer, P. V. (1999). Structural isomerization of cyclopropane: a new mechanism through propylidene. CHEMICAL COMMUNICATIONS, (16), 1515-1516. doi:10.1039/a901886g

Tschumper, G. S., Gonzales, J. M., & Schaefer, H. F. (1999). Assignment of the infrared spectra of the methanol trimer. JOURNAL OF CHEMICAL PHYSICS, 111(7), 3027-3034. doi:10.1063/1.480263

Xie, Y. M., Schaefer, H. F., Fu, X. Y., & Liu, R. Z. (1999). The infrared spectrum of the nitric oxide dimer cation: Problems for density functional theory and a muddled relationship to experiment. JOURNAL OF CHEMICAL PHYSICS, 111(6), 2532-2541. doi:10.1063/1.479531

Hofmann, M., & Schaefer, H. F. (1999). The [C6H10](center dot+) hypersurface: the parent radical cation Diels-Alder reaction. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 121(28), 6719-6729. doi:10.1021/ja983338q

Mastryukov, V. S., Hofmann, M., & Schaefer, H. F. (1999). Structure and conformations of cyclopentasilane, Si5H10. JOURNAL OF PHYSICAL CHEMISTRY A, 103(28), 5581-5584. doi:10.1021/jp990901y

Brown, S. T., Yamaguchi, Y., & Schaefer, H. F. (1999). The disilaketenyl radical (HSiSiO) in its ground and first excited electronic states. JOURNAL OF CHEMICAL PHYSICS, 111(1), 227-234. doi:10.1063/1.479286

Timoshkin, A. Y., Suvorov, A. V., Bettinger, H. F., & Schaefer, H. F. (1999). Role of the terminal atoms in the donor-acceptor complexes MX3-D (M = Al, Ga, In; X = F, Cl, Br, I; D = YH3, YX3, X-; Y = N, P, As). JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 121(24), 5687-5699. doi:10.1021/ja983408t

Tarczay, G., Csaszar, A. G., Klopper, W., Szalay, V., Allen, W. D., & Schaefer, H. F. (1999). The barrier to linearity of water. JOURNAL OF CHEMICAL PHYSICS, 110(24), 11971-11981. doi:10.1063/1.479135

Van Huis, T. J., Wesolowski, S. S., Yamaguchi, Y., & Schaefer, H. F. (1999). Scratching the surface of the water dication. JOURNAL OF CHEMICAL PHYSICS, 110(24), 11856-11864. doi:10.1063/1.479127

Brown, S. T., Rienstra-Kiracofe, J. C., & Schaefer, H. F. (1999). A systematic application of density functional theory to some carbon-containing molecules and their anions. JOURNAL OF PHYSICAL CHEMISTRY A, 103(20), 4065-4077. doi:10.1021/jp984354c

Morris, R. A., Miller, T. M., Paulson, J. F., Viggiano, A. A., Feldmann, M. T., King, R. A., & Schaefer, H. F. (1999). Formation of CF3O- in the gas phase. JOURNAL OF CHEMICAL PHYSICS, 110(17), 8436-8442. doi:10.1063/1.478753

Bettinger, H. F., Sulzbach, H. M., Schleyer, P. V., & Schaefer, H. F. (1999). Aza[10]annulene: Next higher aromatic analogue of pyridine. JOURNAL OF ORGANIC CHEMISTRY, 64(9), 3278-3280. doi:10.1021/jo990135r

Hoffman, B. C., & Schaefer, H. F. (1999). Mg+NO and Mg+ON: potentially important ionospheric species. INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 185, 961-975. doi:10.1016/S1387-3806(98)14213-6

Stephens, J. C., Yamaguchi, Y., & Schaefer, H. F. (1999). The adiabatic and vertical ionization potentials of NH2 to the three lowest-lying states of NH2+. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 461, 41-53. doi:10.1016/S0166-1280(98)00420-5

Brinkmann, N. R., Tschumper, G. S., & Schaefer, H. F. (1999). Electron affinities of the oxides of aluminum, silicon, phosphorus, sulfur, and chlorine. JOURNAL OF CHEMICAL PHYSICS, 110(13), 6240-6245. doi:10.1063/1.478528

Kaiser, R. I., Hahndorf, I., Huang, L. C. L., Lee, Y. T., Bettinger, H. F., Schleyer, P. V., . . . Schreiner, P. R. (1999). Crossed beams reaction of atomic carbon, C(P-3(j)), with d(6)-benzene, C6D6(X(1)A(1g)): Observation of the per-deutero-1,2-didehydrocycloheptatrienyl radical, C7D5((XB2)-B-2). JOURNAL OF CHEMICAL PHYSICS, 110(13), 6091-6094. doi:10.1063/1.478514

Bettinger, H. F., Schleyer, P. V., & Schaefer, H. F. (1999). Tetradehydrobenzenes: Singlet-triplet energy separations and vibrational frequencies. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 121(12), 2829-2835. doi:10.1021/ja981681p

Hoffman, B. C., Yamaguchi, Y., & Schaefer, H. F. (1999). The (X)over-tilde(1)A(1), (a)over-tilde(3)B(1) and (A)over-tilde(1)B(1) electronic states of the aluminum dihydride anion. JOURNAL OF PHYSICAL CHEMISTRY A, 103(12), 1886-1893. doi:10.1021/jp984714w

Allen, W. D., King, R. A., & Schaefer, H. F. (1999). The fragmentation surface of triplet ketene.. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 217, U283. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000079148200826&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Walsh, M. B., King, R. A., & Schaefer, H. F. (1999). The structures, electron affinities, and energetic stabilities of TiOn and TiOn- (n = 1-3). JOURNAL OF CHEMICAL PHYSICS, 110(11), 5224-5230. doi:10.1063/1.478418

Crawford, T. D., Stanton, J. F., Saeh, J. C., & Schaefer, H. F. (1999). Structure and energetics of isomers of the interstellar molecule C5H. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 121(9), 1902-1911. doi:10.1021/ja982532+

Wesolowski, S. S., Gonzales, J. M. W., Schleyer, P. V., & Schaefer, H. F. (1999). 3-Ethynylcyclopropene: a highly suspicious crystal structure. CHEMICAL COMMUNICATIONS, (5), 439-440. doi:10.1039/a809612k

Provencal, R. A., Paul, J. B., Roth, K., Chapo, C., Casaes, R. N., Saykally, R. J., . . . Schaefer, H. F. (1999). Infrared cavity ringdown spectroscopy of methanol clusters: Single donor hydrogen bonding. JOURNAL OF CHEMICAL PHYSICS, 110(9), 4258-4267. doi:10.1063/1.478309

Xie, Y. M., & Schaefer, H. F. (1999). The molecular structure and infrared and Raman spectra of SCCCS. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 460(1-3), 117-121. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000078650300011&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Tschumper, G. S., Kelty, M. D., & Schaefer, H. F. (1999). Subtle basis set effects on hydrogen bonded systems. MOLECULAR PHYSICS, 96(4), 493-504. doi:10.1080/00268979909482986

Brown, S. T., Van Huis, T. J., Hoffman, B. C., & Schaefer, H. F. (1999). Excited electronic states of carbon disulphide. MOLECULAR PHYSICS, 96(4), 693-704. doi:10.1080/002689799165549

Portmann, S., Galbraith, J. M., Schaefer, H. F., Scuseria, G. E., & Luthi, H. P. (1999). Some new structures of C-28. CHEMICAL PHYSICS LETTERS, 301(1-2), 98-104. doi:10.1016/S0009-2614(98)01435-3

Sherrill, C. D., & Schaefer, H. F. (1999). The configuration interaction method: Advances in highly correlated approaches. ADVANCES IN QUANTUM CHEMISTRY, VOL 34, 34, 143-269. doi:10.1016/S0065-3276(08)60532-8

Bettinger, H. F., Schleyer, P. V., & Schaefer, H. F. (1998). NF5 - Viable or not?. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 120(44), 11439-11448. doi:10.1021/ja9813921

Pak, C., Xie, Y., Van Huis, T. J., & Schaefer, H. F. (1998). Electron affinities of the bromine fluorides, BrFn (n = 1-7). JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 120(43), 11115-11121. doi:10.1021/ja981131r

Fukuzawa, K., Osamura, Y., & Schaefer, H. F. (1998). Are neutral-neutral reactions effective for the carbon-chain growth of cyanopolyynes and polyacetylenes in interstellar space?. ASTROPHYSICAL JOURNAL, 505(1), 278-285. doi:10.1086/306168

Schaefer, H. F. (1998). The American Chemical Society subdivision of Theoretical Chemistry - A historical perspective.. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 216, U728. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000075235002173&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Schaefer, H. F. (1998). Observed NMR chemical shifts and the structures of [10] annulene: A treacherous case.. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 216, U698. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000075234902071&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Wesolowski, S. S., Johnson, E. M., Leininger, M. L., Crawford, T. D., & Schaefer, H. F. (1998). Definitive ab initio structure for the (X)over-tilde (2)A ' H2PO radical and resolution of the P-O stretching mode assignment. JOURNAL OF CHEMICAL PHYSICS, 109(7), 2694-2699. doi:10.1063/1.476869

Rienstra-Kiracofe, J. C., Graham, D. E., & Schaefer, H. F. (1998). Medium ring compounds and their anions: a systematic density functional theory study. MOLECULAR PHYSICS, 94(5), 767-787. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000075057900004&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Valeev, E. F., Botee, H. M., & Schaefer, H. F. (1998). Is F-3(+) viable? A high-level ab initio comparison of F-3(+) and Cl-3(+). JOURNAL OF CHEMICAL PHYSICS, 109(5), 1772-1780. doi:10.1063/1.476752

Van Huis, T. J., Leininger, M. L., Sherrill, C. D., & Schaefer, H. F. (1998). Full configuration interaction energies, geometries, and quartic force fields of the nitrenium ion. COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, 63(8), 1107-1142. doi:10.1135/cccc19981107

Yamaguchi, Y., Rienstra-Kiracofe, J. C., Stephens, J. C., & Schaefer, H. F. (1998). The hydroxyethynyl radical (CCOH): an accessible isomer of the ketenyl radical (HCCO)?. CHEMICAL PHYSICS LETTERS, 291(5-6), 509-516. doi:10.1016/S0009-2614(98)00603-4

Re, S., Osamura, Y., Suzuki, Y., & Schaefer, H. F. (1998). Structures and stability of hydrated clusters of hydrogen chloride, HCl(H2O)(n), n=1-5. JOURNAL OF CHEMICAL PHYSICS, 109(3), 973-977. doi:10.1063/1.476640

Miller, T. M., Seeley, J. V., Knighton, W. B., Meads, R. F., Viggiano, A. A., Morris, R. A., . . . Schaefer, H. F. (1998). Electron attachment to PCl3 and POCl3, 296-552 K. JOURNAL OF CHEMICAL PHYSICS, 109(2), 578-584. doi:10.1063/1.476594

Jang, J. H., Lee, J. G., Lee, H., Xie, Y. M., & Schaefer, H. F. (1998). Molecular structures and vibrational frequencies of iron carbonyls: Fe(CO)(5), Fe-2(CO)(9), and Fe-3(CO)(12). JOURNAL OF PHYSICAL CHEMISTRY A, 102(27), 5298-5304. doi:10.1021/jp981356o

Bettinger, H. F., Schreiner, P. R., Schaefer, H. F., & Schleyer, P. V. (1998). Rearrangements on the C6H6 potential energy surface and the topomerization of benzene. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 120(23), 5741-5750. doi:10.1021/ja973270z

Csaszar, A. G., Allen, W. D., & Schaefer, H. F. (1998). In pursuit of the ab initio limit for conformational energy prototypes. JOURNAL OF CHEMICAL PHYSICS, 108(23), 9751-9764. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000075256100016&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Lugez, C. L., Jacox, M. E., King, R. A., & Schaefer, H. F. (1998). Experimental and ab initio study of the infrared spectra of ionic species derived from SF6 and SF4 and trapped in solid neon. JOURNAL OF CHEMICAL PHYSICS, 108(23), 9639-9650. doi:10.1063/1.476440

Wesolowski, S. S., Galbraith, J. M., & Schaefer, H. F. (1998). Isomerization pathway of the aluminum monocarbonyl/isocarbonyl pair, AlCO/AlOC: Evidence of a cyclic minimum. JOURNAL OF CHEMICAL PHYSICS, 108(22), 9398-9403. doi:10.1063/1.476390

Stephens, J. C., Yamaguchi, Y., Sherrill, C. D., & Schaefer, H. F. (1998). (X)over-tilde(3)B(1), (a)over-tilde(1)A(1), (b)over-tilde(1)B(1), and (c)over-tilde(1)Sigma(+)(g) electronic states of NH2+. JOURNAL OF PHYSICAL CHEMISTRY A, 102(22), 3999-4006. doi:10.1021/jp980779n

Gu, J. D., Xie, Y. M., & Schaefer, H. F. (1998). The barrier height for decomposition of HN2. JOURNAL OF CHEMICAL PHYSICS, 108(19), 8029-8030. doi:10.1063/1.476242

Tschumper, G. S., & Schaefer, H. F. (1998). A comparison between the CISD[TQ] wave function and other highly correlated methods: Molecular geometry and harmonic vibrational frequencies of MgH2. JOURNAL OF CHEMICAL PHYSICS, 108(18), 7511-7515. doi:10.1063/1.476183

Davy, R. D., & Schaefer, H. F. (1998). Structure, spectra, and reaction energies of the aluminum-nitrogen (HAl-NH)(2) and (H2Al-NH2)(2) rings and the (HAl-NH)(4) cluster. INORGANIC CHEMISTRY, 37(9), 2291-2295. doi:10.1021/ic961499u

Valeev, E. F., & Schaefer, H. F. (1998). The protonated water dimer: Brueckner methods remove the spurious C-1 symmetry minimum. JOURNAL OF CHEMICAL PHYSICS, 108(17), 7197-7201. doi:10.1063/1.476137

Xie, J. M., Grev, R. S., Gu, J. D., Schaefer, H. F., Schleyer, P. V., Su, J. R., . . . Robinson, G. H. (1998). The nature of the gallium-gallium triple bond. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 120(15), 3773-3780. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000073366000029&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Leininger, M. L., Sherrill, C. D., Allen, W. D., & Schaefer, H. F. (1998). Benchmark configuration interaction spectroscopic constants for X-1 Sigma(+)(g) C-2 and X-1 Sigma(+) CN+. JOURNAL OF CHEMICAL PHYSICS, 108(16), 6717-6721. doi:10.1063/1.476087

Ma, B. Y., Schaefer, H. F., & Allinger, N. L. (1998). Theoretical studies of the potential energy surfaces and compositions of the D-aldo- and D-ketohexoses. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 120(14), 3411-3422. doi:10.1021/ja9713439

Bettinger, H. F., Schleyer, P. V., & Schaefer, H. F. (1998). Tetraphenyldihydrocyclobutaarenes - what causes the extremely long 1.72 angstrom C-C single bond. CHEMICAL COMMUNICATIONS, (7), 769-770. doi:10.1039/a800741a

Kaiser, R. I., Lee, Y. T., Bettinger, H. F., Schleyer, P. V., Schreiner, P. R., & Schaefer, H. F. (1998). Mechanistical studies on the growth of aromatic hydrocarbons in combustion processes.. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 215, U229-U230. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000072414500779&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Germaine, A. C., Bettinger, H. F., & Schaefer, H. F. (1998). A computational study of the singlet-triplet gaps of small ringed carbenes.. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 215, U226. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000072414400728&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Yamaguchi, Y., Wesolowski, S. S., Van Huis, T. J., & Schaefer, H. F. (1998). The unimolecular dissociation of H2CO on the lowest triplet potential-energy surface. JOURNAL OF CHEMICAL PHYSICS, 108(13), 5281-5288. doi:10.1063/1.476315

Bettinger, H. F., Schleyer, P. V., & Schaefer, H. F. (1998). [3(6)](1,2,3,4,5,6)Cyclophane - A molecular pinwheel and its correlated inversion: NMR and energetic considerations. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 120(5), 1074-1075. doi:10.1021/ja9722178

Galbraith, J. M., & Schaefer, H. F. (1998). Hydrogen bridging in molecules containing atoms beyond the first row. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 424(1-2), 7-20. doi:10.1016/S0166-1280(97)00220-0

Gu, J. D., Chen, K. X., Xie, Y. M., Schaefer, H. F., Morris, R. A., & Viggiano, A. A. (1998). The electron affinities of PF and PF2. JOURNAL OF CHEMICAL PHYSICS, 108(3), 1050-1054. doi:10.1063/1.475466

Sherrill, C. D., Leininger, M. L., Van Huis, T. J., & Schaefer, H. F. (1998). Structures and vibrational frequencies in the full configuration interaction limit: Predictions for four electronic states of methylene using a triple-zeta plus double polarization (TZ2P) basis. JOURNAL OF CHEMICAL PHYSICS, 108(3), 1040-1049. doi:10.1063/1.475465

Xie, Y. M., Schreiner, P. R., Schaefer, H. F., Li, X. W., & Robinson, G. H. (1998). Are heterocyclic 2 pi-electron aromatic systems HC-Ga(H)-CH, M[HGa-C(H)-GaH], [HGa-C(H)-GaH](-), HSi-Ga(H)-SiH, M[HGa-Si(H)-GaH] (M = Li, Na, and K), and [HGa-Si(H)-GaH](-) stable?. ORGANOMETALLICS, 17(1), 114-122. doi:10.1021/om970719o

Li, X. W., Xie, Y. M., Su, J. R., Schaefer, H. F., & Robinson, G. H. (1998). Synthesis and molecular structure of (Mes(2)C(6)H(3))B(Br)N(H)[(i-Pr2C6H3)] and an ab initio examination of CH3BBr2 and CH3B(Br)NH2. MAIN GROUP CHEMISTRY, 2(4), 323-327. doi:10.1080/10241229812331341529

King, R. A., Allen, W. D., Ma, B. Y., & Schaefer, H. F. (1998). Fragmentation surface of triplet ketene. FARADAY DISCUSSIONS, 110, 23-50. doi:10.1039/a801187g

Bettinger, H. F., Schleyer, P. V., Schreiner, P., & Schaefer, H. F. (1997). Ring opening of substituted cyclopropylidenes to cyclic allenes. JOURNAL OF ORGANIC CHEMISTRY, 62(26), 9267-9275. doi:10.1021/jo971587b

Crawford, T. D., Stanton, J. F., Allen, W. D., & Schaefer, H. F. (1997). Hartree-Fock orbital instability envelopes in highly correlated single-reference wave functions. JOURNAL OF CHEMICAL PHYSICS, 107(24), 10626-10632. doi:10.1063/1.474178

Hoffman, B. C., Sherrill, C. D., & Schaefer, H. F. (1997). Comparison between molecular geometry and harmonic vibrational frequency predictions from CISD[TQ] and CISDTQ wave functions for hydrogen sulfide. JOURNAL OF CHEMICAL PHYSICS, 107(24), 10616-10619. doi:10.1063/1.474176

Ignatyev, I. S., & Schaefer, H. F. (1997). Effects of fluorination on methylene insertion reactions. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 119(50), 12306-12310. doi:10.1021/ja972126a

Crawford, T. D., Lee, T. J., Handy, N. C., & Schaefer, H. F. (1997). Spin-restricted Brueckner orbitals for coupled-cluster wavefunctions. JOURNAL OF CHEMICAL PHYSICS, 107(23), 9980-9984. doi:10.1063/1.475302

Yamaguchi, Y., & Schaefer, H. F. (1997). An ab initio study on the four electronically lowest-lying states of CH2 using the state-averaged complete active space second-order configuration interaction method. CHEMICAL PHYSICS, 225(1-3), 23-31. doi:10.1016/S0301-0104(97)00268-1

Leininger, M. L., & Schaefer, H. F. (1997). Molecular geometry and vibrational frequencies of ozone from compact variational wave functions explicitly including triple and quadruple substitutions. JOURNAL OF CHEMICAL PHYSICS, 107(21), 9059-9062. doi:10.1063/1.475195

King, R. A., Pettigrew, N. D., & Schaefer, H. F. (1997). The electron affinities of the perfluorocarbons C2Fn, n=1-6. JOURNAL OF CHEMICAL PHYSICS, 107(20), 8536-8544. doi:10.1063/1.475005

Crawford, T. D., Lee, T. J., & Schaefer, H. F. (1997). A new spin-restricted triple excitation correction for coupled cluster theory. JOURNAL OF CHEMICAL PHYSICS, 107(19), 7943-7950. doi:10.1063/1.475081

Ignatyev, I. S., & Schaefer, H. F. (1997). Silacyanogen. JOURNAL OF CHEMICAL PHYSICS, 107(15), 5776-5779. doi:10.1063/1.475131

Yamaguchi, Y., VanHuis, T. J., Sherrill, C. D., & Schaefer, H. F. (1997). The (X)over-tilde(1)A(1), (a)over-tilde(3)B(1), (A)over-tilde(1)B(1), and (B)over-tilde(1)A(1) electronic states of SiH2. THEORETICAL CHEMISTRY ACCOUNTS, 97(1-4), 341-349. doi:10.1007/s002140050270

VanHuis, T. J., Yamaguchi, Y., Sherrill, C. D., & Schaefer, H. F. (1997). (X)over-tilde(1)A(1), (a)over-tilde(3)B(1), (A)over-tilde(1)B(1), and (B)over-tilde(1)A(1) electronic states of PH2+. JOURNAL OF PHYSICAL CHEMISTRY A, 101(37), 6955-6963. doi:10.1021/jp970980i

Crawford, T. D., Stanton, J. F., Szalay, P. G., & Schaefer, H. F. (1997). The (C)over-tilde(2)A(2) excited state of NO2: Evidence for a C-s equilibrium structure and a failure of some spin-restricted reference wavefunctions. JOURNAL OF CHEMICAL PHYSICS, 107(7), 2525-2528. doi:10.1063/1.474592

Tschumper, G. S., & Schaefer, H. F. (1997). Predicting electron affinities with density functional theory: Some positive results for negative ions. JOURNAL OF CHEMICAL PHYSICS, 107(7), 2529-2541. doi:10.1063/1.474593

Davy, R. D., & Schaefer, H. F. (1997). Structure, spectra, and reaction energies of the aluminum-phosphorus rings (HAl-PH)(2) and (H2Al-PH2)(2) and the (HAl-PH)(4) cluster. JOURNAL OF PHYSICAL CHEMISTRY A, 101(31), 5707-5711. doi:10.1021/jp9705535

King, R. A., Sherrill, C. D., & Schaefer, H. F. (1997). Molecular geometry and vibrational frequency predictions from the CISD[TQ] wavefunction: The water molecule. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 53(8), 1163-1168. doi:10.1016/S1386-1425(97)00023-1

Nielsen, I. M. B., Allen, W. D., Csaszar, A. G., & Schaefer, H. F. (1997). Toward resolution of the silicon dicarbide (SiC2) saga: Ab initio excursions in the web of polytopism. JOURNAL OF CHEMICAL PHYSICS, 107(4), 1195-1211. doi:10.1063/1.474612

Sherrill, C. D., VanHuis, T. J., Yamaguchi, Y., & Schaefer, H. F. (1997). Full configuration interaction benchmarks for the (X)over-tilde(3)B(1), (a)over-tilde(1)A(1), (b)over-tilde(1)B(1) and (c)over-tilde(1)A(1) states of methylene. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 400, 139-156. doi:10.1016/S0166-1280(96)04921-4

Stephens, J. C., Bolton, E. E., Schaefer, H. F., & Andrews, L. (1997). Quantum mechanical frequencies and matrix assignments to Al2H2. JOURNAL OF CHEMICAL PHYSICS, 107(1), 119-123. doi:10.1063/1.474608

Ignatyev, I. S., Xie, Y. M., Allen, W. D., & Schaefer, H. F. (1997). Mechanism of the C2H5+O-2 reaction. JOURNAL OF CHEMICAL PHYSICS, 107(1), 141-155. doi:10.1063/1.474610

Schaefer, H. F. (1997). The World Association of Theoretically Oriented Chemists (WATOC) - 1996-1999. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 398, R13-R14. doi:10.1016/S0166-1280(97)00142-5

Schaefer, H. F. (1997). The reachable dream: some steps toward the realization of molecular quantum mechanics by computer. In JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM Vol. 398 (pp. 199-209). doi:10.1016/S0166-1280(96)05003-8

Schreiner, P. R., Schleyer, P. V., & Schaefer, H. F. (1997). Why the classical and nonclassical norbornyl cations do not resemble the 2-endo- and 2-exo-norbornyl solvolysis transition states. JOURNAL OF ORGANIC CHEMISTRY, 62(13), 4216-4228. doi:10.1021/jo9613388

Timoshkin, A. Y., Bettinger, H. F., & Schaefer, H. F. (1997). The chemical vapor deposition of aluminum nitride: Unusual cluster formation in the gas phase. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 119(24), 5668-5678. doi:10.1021/ja964163s

Sulzbach, H. M., Platz, M. S., Schaefer, H. F., & Hadad, C. M. (1997). Hydrogen migration vs carbon migration in dialkylcarbenes. A study of the preferred product in the carbene rearrangements of ethylmethylcarbene, cyclobutylidene, 2-norbornylidene, and 2-bicyclo[2.1.1]hexylidene. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 119(24), 5682-5689. doi:10.1021/ja970181d

Tschumper, G. S., Yamaguchi, Y., & Schaefer, H. F. (1997). A high level theoretical investigation of the cyclic hydrogen fluoride trimer. JOURNAL OF CHEMICAL PHYSICS, 106(23), 9627-9633. doi:10.1063/1.473861

Leininger, M. L., VanHuis, T. J., & Schaefer, H. F. (1997). Protonated high energy density materials: N-4 tetrahedron and N-8 octahedron. JOURNAL OF PHYSICAL CHEMISTRY A, 101(24), 4460-4464. doi:10.1021/jp970258k

Yamaguchi, Y., & Schaefer, H. F. (1997). The 3d Rydberg ((3)A(2)) electronic state observed by Herzberg and Shoosmith for methylene. JOURNAL OF CHEMICAL PHYSICS, 106(21), 8753-8759. doi:10.1063/1.473935

Rienstra, J. C., & Schaefer, H. F. (1997). Revision of the experimental electron affinity of BO. JOURNAL OF CHEMICAL PHYSICS, 106(19), 8278-8279. doi:10.1063/1.473799

Wesolowski, S. S., Fermann, J. T., Crawford, T. D., & Schaefer, H. F. (1997). The weakly bound dinitrogen tetroxide molecule: High level single reference wavefunctions are good enough. JOURNAL OF CHEMICAL PHYSICS, 106(17), 7178-7184. doi:10.1063/1.473679

Sulzbach, H. M., Graham, D., Stephens, J. C., & Schaefer, H. F. (1997). The strange case of the ethane radical cation. In ACTA CHEMICA SCANDINAVICA Vol. 51 (pp. 547-555). doi:10.3891/acta.chem.scand.51-0547

Davy, R. D., & Schaefer, H. F. (1997). Aluminum-phosphorus compounds with low coordination numbers: Structures, energies, and vibrational frequencies of the AlPH2, AlPH3, and AlPH4 isomers and the H3Al-PH3 adduct. JOURNAL OF PHYSICAL CHEMISTRY A, 101(17), 3135-3142. doi:10.1021/jp962387r

Crawford, T. D., & Schaefer, H. F. (1997). Recent developments in open-shell coupled-cluster theory.. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 213, 195-PHYS. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1997WP18702454&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Kellogg, C. B., & Schaefer, H. F. (1997). Coupled-cluster vibrational frequencies for open, ring and superoxide sulfur dioxide. THEORETICAL CHEMISTRY ACCOUNTS, 96(1), 7-10. doi:10.1007/s002140050196

Allinger, N. L., Fermann, J. T., Allen, W. D., & Schaefer, H. F. (1997). The torsional conformations of butane: Definitive energetics from ab initio methods. JOURNAL OF CHEMICAL PHYSICS, 106(12), 5143-5150. doi:10.1063/1.473993

Fermann, J. T., Hoffman, B. C., Tschumper, G. S., & Schaefer, H. F. (1997). The hydroperoxyl radical dimer: Triplet ring or singlet string?. JOURNAL OF CHEMICAL PHYSICS, 106(12), 5102-5108. doi:10.1063/1.473530

VanHuis, T. J., & Schaefer, H. F. (1997). The ClO4 radical: Experiment versus theory. JOURNAL OF CHEMICAL PHYSICS, 106(10), 4028-4037. doi:10.1063/1.473121

Tian, A. M., Ding, F. J., Zhang, L. F., Xie, Y. M., & Schaefer, H. F. (1997). New isomers of N-8 without double bonds. JOURNAL OF PHYSICAL CHEMISTRY A, 101(10), 1946-1950. doi:10.1021/jp962878b

Morris, R. A., Knighton, W. B., Viggiano, A. A., Hoffman, B. C., & Schaefer, H. F. (1997). The gas-phase acidity of H3PO4. JOURNAL OF CHEMICAL PHYSICS, 106(9), 3545-3547. doi:10.1063/1.473465

Xie, Y. M., Schreiner, P. R., Schleyer, P. V., & Schaefer, H. F. (1997). The naphthylcarbene potential energy hypersurface. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 119(6), 1370-1377. doi:10.1021/ja9517072

Yamaguchi, Y., & Schaefer, H. F. (1997). The (3)A(2), (1)A(2), B-3(2), and B-1(2) electronic states of CH2: Small bond angle states. JOURNAL OF CHEMICAL PHYSICS, 106(5), 1819-1826. doi:10.1063/1.473323

Kellogg, C. B., Valeev, E., Galbraith, J. M., Fowler, J. E., & Schaefer, H. F. (1996). The elementary reaction of quartet methylidyne (CH) with methane. MOLECULAR PHYSICS, 89(6), 1695-1705. doi:10.1080/002689796173011

Bunker, P. R., Jensen, P., Yamaguchi, Y., & Schaefer, H. F. (1996). High-level ab initio calculation of the rotation-vibration energies in the (c)over-tilde (1)A(1) state of methylene, CH2. JOURNAL OF PHYSICAL CHEMISTRY, 100(46), 18088-18092. doi:10.1021/jp961993j

Baldwin, J. E., Freedman, T. B., Yamaguchi, Y., & Schaefer, H. F. (1996). Secondary deuterium kinetic isotope effects on the isomerization of the trimethylene diradical to cyclopropane. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 118(44), 10934-10935. doi:10.1021/ja962083i

Kraka, E., Konkoli, Z., Cremer, D., Fowler, J., & Schaefer, H. F. (1996). Difluorodioxirane: An unusual cyclic peroxide. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 118(43), 10595-10608. doi:10.1021/ja961983w

Xie, Y. M., Schreiner, P. R., Schaefer, H. F., Li, X. W., & Robinson, G. H. (1996). Are cyclogallenes [M(2)(GaH)(3)] (M=Li, Na, K) aromatic?. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 118(43), 10635-10639. doi:10.1021/ja9616701

King, R. A., Mastryukov, V. S., & Schaefer, H. F. (1996). The electron affinities of the silicon fluorides SiFn (n=1-5). JOURNAL OF CHEMICAL PHYSICS, 105(16), 6880-6886. doi:10.1063/1.471846

Sulzbach, H. M., Bolton, E., Lenoir, D., Schleyer, P. V., & Schaefer, H. F. (1996). Tetra-tert-butylethylene: An elusive molecule with a highly twisted double bond. Can it be made by carbene dimerization?. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 118(41), 9908-9914. doi:10.1021/ja960549r

VanHuis, T. J., Galbraith, J. M., & Schaefer, H. F. (1996). The monochlorine fluorides (ClFn) and their anions (ClFn-) n=1-7: Structures and energetics. MOLECULAR PHYSICS, 89(2), 607-631. doi:10.1080/002689796173949

Hoffman, B. C., Sherrill, C. D., & Schaefer, H. F. (1996). Monomethyl gallium: Prelude to experiment. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 370(1), 93-95. doi:10.1016/S0166-1280(96)04628-3

Ma, B. Y., Allinger, N. L., & Schaefer, H. F. (1996). Spectroscopic constants and potential energy surfaces for silanone (H2SiO), hydroxysilylene (HSiOH), the hydroxysilylene dimer, and the disilynyl radical (Si2H). JOURNAL OF CHEMICAL PHYSICS, 105(14), 5731-5736. doi:10.1063/1.472417

Schreiner, P. R., Karney, W. L., Schleyer, P. V., Borden, W. T., Hamilton, T. P., & Schaefer, H. F. (1996). Carbene rearrangements unsurpassed: Details of the C7H6 potential energy surface revealed. JOURNAL OF ORGANIC CHEMISTRY, 61(20), 7030-7039. doi:10.1021/jo960884y

Bettinger, H. F., Schreiner, P. R., Schleyer, P. V., & Schaefer, H. F. (1996). Ring opening of cyclopropylidene and internal rotation of allene. JOURNAL OF PHYSICAL CHEMISTRY, 100(40), 16147-16154. doi:10.1021/jp961343f

Bunker, P. R., Jensen, P., Yamaguchi, Y., & Schaefer, H. F. (1996). The rovibrational energy levels of quasilinear (c)over-tilde(1)A(1) methylene. JOURNAL OF MOLECULAR SPECTROSCOPY, 179(2), 263-268. doi:10.1006/jmsp.1996.0205

Li, X. W., Xie, Y. M., Schreiner, P. R., Gripper, K. D., Critendon, R. C., Campana, C. F., . . . Robinson, G. H. (1996). Cyclogallanes and metalloaromaticity, synthesis and molecular structure of dipotassium tris((2,6-dimesityphenyl)cyclogallene), K-2[(Mes(2)C(6)H(3))Ga](3) (Mes=2,4,6-Me(3)C(6)H(2)): A structural and theoretical examination. ORGANOMETALLICS, 15(18), 3798-3803. doi:10.1021/om9605084

Schaefer, H. F. (1996). The mechanisms of the C2H5+O-2 reaction.. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 212, 214-COMP. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1996VA91501599&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Schaefer, H. F. (1996). Is density functional theory appropriate for inorganic molecular anions?. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 212, 51-COMP. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1996VA91501437&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Yamaguchi, Y., Xie, Y. M., Kim, S. J., & Schaefer, H. F. (1996). The SiOH-HSiO system: A high level quantum mechanical study. JOURNAL OF CHEMICAL PHYSICS, 105(5), 1951-1958. doi:10.1063/1.472064

Sherrill, C. D., Brandow, C. G., Allen, W. D., & Schaefer, H. F. (1996). Cyclopropyne and silacyclopropyne: A world of difference. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 118(30), 7158-7163. doi:10.1021/ja960762n

Crawford, T. D., Schaefer, H. F., & Lee, T. J. (1996). On the energy invariance of open-shell perturbation theory with respect to unitary transformations of molecular orbitals. JOURNAL OF CHEMICAL PHYSICS, 105(3), 1060-1069. doi:10.1063/1.471951

Galbraith, J. M., & Schaefer, H. F. (1996). Concerning the applicability of density functional methods to atomic and molecular negative ions. JOURNAL OF CHEMICAL PHYSICS, 105(2), 862-864. doi:10.1063/1.471933

Yamaguchi, Y., & Schaefer, H. F. (1996). The GeOH-HGeO system: Are the 3d electrons core or valence?. JOURNAL OF CHEMICAL PHYSICS, 104(24), 9841-9847. doi:10.1063/1.471743

Miller, D. M., Allen, W. D., & Schaefer, H. F. (1996). The electron affinity of CF3. MOLECULAR PHYSICS, 88(3), 727-739. doi:10.1080/00268979650026253

Ma, B. Y., & Schaefer, H. F. (1996). Singlet-triplet energy separation and barrier for ring closure for trimethylenemethane and its complexes. CHEMICAL PHYSICS, 207(1), 31-41. doi:10.1016/0301-0104(96)00046-8

Davy, R. D., & Schaefer, H. F. (1996). Open chain versus cyclic 14-electron triatomics: Molecular structures and vibrational frequencies of P2Si, P2C, SiN2 and Si2S. CHEMICAL PHYSICS LETTERS, 255(1-3), 171-178. doi:10.1016/0009-2614(96)00331-4

Richards, C. A., Yamaguchi, Y., Kim, S. J., & Schaefer, H. F. (1996). The GaOH-HGaO potential energy hypersurface and the necessity of correlating the 3d electrons. JOURNAL OF CHEMICAL PHYSICS, 104(21), 8516-8523. doi:10.1063/1.471763

Sherrill, C. D., Vacek, G., Yamaguchi, Y., Schaefer, H. F., Stanton, J. F., & Gauss, J. (1996). The (A)over-tilde-(1)A(u) state and the T-2 potential surface of acetylene: Implications for triplet perturbations in the fluorescence spectra of the (A)over-tilde state. JOURNAL OF CHEMICAL PHYSICS, 104(21), 8507-8515. doi:10.1063/1.471658

Ma, B. Y., Lii, J. H., Schaefer, H. F., & Allinger, N. L. (1996). Systematic comparison of experimental, quantum mechanical, and molecular mechanical bond lengths for organic molecules. JOURNAL OF PHYSICAL CHEMISTRY, 100(21), 8763-8769. doi:10.1021/jp953630+

Galbraith, J. M., & Schaefer, H. F. (1996). The nitrosyl azide potential energy hypersurface: A high-energy-density boom or bust?. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 118(20), 4860-4870. doi:10.1021/ja9534157

Xie, Y. M., Allen, W. D., Yamaguchi, Y., & Schaefer, H. F. (1996). Is the oxywater radical cation more stable than neutral oxywater?. JOURNAL OF CHEMICAL PHYSICS, 104(19), 7615-7623. doi:10.1063/1.471470

Yamaguchi, Y., Sherrill, C. D., & Schaefer, H. F. (1996). The (X)over-tilde B-3(1), (a)over-tilde (1)A(1), (b)over-tilde B-1(1), and (c)over-tilde (1)A(1) electronic states of CH2. JOURNAL OF PHYSICAL CHEMISTRY, 100(19), 7911-7918. doi:10.1021/jp953150i

Thomas, J. R., OLeary, P., DeLeeuw, B. J., Schaefer, H. F., Duke, B. J., & OLeary, B. (1996). Structurally-rich potential energy surface of the alagallylyne (AlGaH2) molecule. JOURNAL OF PHYSICAL CHEMISTRY, 100(18), 7372-7379. doi:10.1021/jp952420u

Kim, S. J., Schaefer, H. F., Kraka, E., & Cremer, D. (1996). Dioxirane vibrational frequencies: An unsettling relationship between theory and experiment. MOLECULAR PHYSICS, 88(1), 93-104. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1996UM12800006&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Crawford, T. D., & Schaefer, H. F. (1996). A comparison of two approaches to perturbation triple excitation corrections to the coupled-cluster singles and doubles method for high-spin open-shell systems. JOURNAL OF CHEMICAL PHYSICS, 104(16), 6259-6264. doi:10.1063/1.471287

King, R. A., Galbraith, J. M., & Schaefer, H. F. (1996). Negative ion thermochemistry: The sulfur fluorides SFn/SFn- (n=1-7). In JOURNAL OF PHYSICAL CHEMISTRY Vol. 100 (pp. 6061-6068). doi:10.1021/jp9526051

Sherrill, C. D., & Schaefer, H. F. (1996). Compact variational wave functions incorporating limited triple and quadruple substitutions. In JOURNAL OF PHYSICAL CHEMISTRY Vol. 100 (pp. 6069-6075). doi:10.1021/jp9527719

Huang, H. H., Xie, Y. M., & Schaefer, H. F. (1996). Can oxywater be made?. In JOURNAL OF PHYSICAL CHEMISTRY Vol. 100 (pp. 6076-6080). doi:10.1021/jp9529735

Sulzbach, H. M., Schaefer, H. F., Klopper, W., & Luthi, H. P. (1996). Exploring the boundary between aromatic and olefinic character: Bad news for second-order perturbation theory and density functional schemes. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 118(14), 3519-3520. doi:10.1021/ja9538400

Schaefer, H. F. (1996). Odorless chemistry: A gentle reductionist companion to experiment. JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 43(2), 109-115. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1996UJ94500001&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Wesolowski, S. S., Crawford, T. D., Fermann, J. T., & Schaefer, H. F. (1996). A theoretical reinvestigation of aluminum monocarbonyls.. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 211, 140-CHED. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1996UA48201151&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Tschumper, G. S., Fermann, J. T., & Schaefer, H. F. (1996). Structures, thermochemistry, and electron affinities of the PFn and PFn- series, n=1-6. JOURNAL OF CHEMICAL PHYSICS, 104(10), 3676-3683. doi:10.1063/1.471538

Wesolowski, S. S., Crawford, T. D., Fermann, J. T., & Schaefer, H. F. (1996). Aluminum monocarbonyl and aluminum isocarbonyl. JOURNAL OF CHEMICAL PHYSICS, 104(10), 3672-3675. doi:10.1063/1.471536

Schleyer, P. V., Jiao, H. J., Sulzbach, H. M., & Schaefer, H. F. (1996). Highly aromatic planar all-cis-[10]annulene derivatives. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 118(8), 2093-2094. doi:10.1021/ja953126i

Hu, C. H., & Schaefer, H. F. (1996). Structure and decomposition barrier of the ethyldiazenyl radical. JOURNAL OF MOLECULAR STRUCTURE, 376, 413-418. doi:10.1016/0022-2860(95)09099-1

Xie, Y. M., & Schaefer, H. F. (1996). Singlet-triplet splitting of carbohydroxycarbene. MOLECULAR PHYSICS, 87(2), 389-397. doi:10.1080/00268979650027513

Vacek, G., Sherrill, C. D., Yamaguchi, Y., & Schaefer, H. F. (1996). The anomalous behavior of the Zeeman anticrossing spectra of (A)over-tilde(1)A(u), acetylene: Theoretical considerations. JOURNAL OF CHEMICAL PHYSICS, 104(5), 1774-1778. doi:10.1063/1.471646

Ma, B. Y., Collins, C. L., & Schaefer, H. F. (1996). Periodic trends for transition metal dihydrides MH(2), dihydride dihydrogen complexes MH(2)center dot H-2, and tetrahydrides MH(4) (M=Ti,V, and Cr). JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 118(4), 870-879. doi:10.1021/ja951376t

Fowler, J. E., Schaefer, H. F., & Raymond, K. N. (1996). The S-6 point group conformers of the hexamethylchalcogens: Me(6)S, Me(6)Se, Me(6)Te. INORGANIC CHEMISTRY, 35(2), 279-281. doi:10.1021/ic940240d

Ma, B. Y., Yamaguchi, Y., & Schaefer, H. F. (1995). Spectroscopic constants and potential energy surfaces for the possible interstellar molecules AlNC and AlCN. MOLECULAR PHYSICS, 86(6), 1331-1337. doi:10.1080/00268979500102771

King, R. A., Vacek, G., & Schaefer, H. F. (1995). 1,3,5-Trisilabenzene: Has it been synthesized?. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 358, 1-14. doi:10.1016/0166-1280(95)04334-9

BOLTON, E. E., LAIDIG, W. D., SCHLEYER, P. V., & SCHAEFER, H. F. (1995). DOES SINGLET 1,1-DILITHIOETHENE REALLY PREFER A PERPENDICULAR STRUCTURE. JOURNAL OF PHYSICAL CHEMISTRY, 99(49), 17551-17557. doi:10.1021/j100049a014

YAMAGUCHI, Y., RICHARDS, C. A., & SCHAEFER, H. F. (1995). THE GEOH+-HGEO+ SYSTEM - A DETAILED QUANTUM-MECHANICAL STUDY. JOURNAL OF CHEMICAL PHYSICS, 103(18), 7975-7982. doi:10.1063/1.470215

IGNATYEV, I. S., & SCHAEFER, H. F. (1995). THE SEARCH FOR THE LOW-LYING STATES OF THE SILICON-CARBIDE CLUSTER CATION SI2C2+. JOURNAL OF CHEMICAL PHYSICS, 103(16), 7025-7029. doi:10.1063/1.470329

RICHARDS, C. A., KIM, S. J., YAMAGUCHI, Y., & SCHAEFER, H. F. (1995). DIMETHYLCARBENE - A SINGLET GROUND-STATE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 117(40), 10104-10107. doi:10.1021/ja00145a023

COLLINS, C. L., MORIHASHI, K., YAMAGUCHI, Y., & SCHAEFER, H. F. (1995). VIBRATIONAL FREQUENCIES OF THE HF DIMER FROM THE COUPLED-CLUSTER METHOD INCLUDING ALL SINGLE AND DOUBLE EXCITATIONS PLUS PERTURBATIVE CONNECTED TRIPLE EXCITATIONS. JOURNAL OF CHEMICAL PHYSICS, 103(14), 6051-6056. doi:10.1063/1.470433

LESZCZYNSKI, J., HUANG, J. Q., SCHREINER, P. R., VACEK, G., KAPP, J., SCHLEYER, P. V., & SCHAEFER, H. F. (1995). MOLECULAR GEOMETRIES OF DISILANE, SILYLGERMANE AND DIGERMANE - IS THERE A DISCREPANCY BETWEEN EXPERIMENT AND THEORY. CHEMICAL PHYSICS LETTERS, 244(3-4), 252-257. doi:10.1016/0009-2614(95)00937-Y

SCHREINER, P. R., SCHAEFER, H. F., & SCHLEYER, P. V. (1995). CAN ALH5 EXIST. JOURNAL OF CHEMICAL PHYSICS, 103(13), 5565-5569. doi:10.1063/1.470540

GOBBI, A., YAMAGUCHI, Y., FRENKING, G., & SCHAEFER, H. F. (1995). THE ROLE OF SIGMA-STABILIZATION AND PI-STABILIZATION IN BENZENE, ALLYL CATION AND ALLYL ANION - A CANONICAL ORBITAL ENERGY DERIVATIVE STUDY. CHEMICAL PHYSICS LETTERS, 244(1-2), 27-31. doi:10.1016/0009-2614(95)00922-Q

MARSH, C. M. B., & SCHAEFER, H. F. (1995). ABSENCE OF DATIVE BONDS IN BIS(AMMONIA)ALANE. JOURNAL OF PHYSICAL CHEMISTRY, 99(39), 14309-14315. doi:10.1021/j100039a018

MA, B. Y., SULZBACH, H. M., REMINGTON, R. B., & SCHAEFER, H. F. (1995). STRUCTURE, STRAIN-ENERGY, AND MAGNETIC-SUSCEPTIBILITY OF [4]PARACYCLOPHANE AND THE ACTIVATION-ENERGY FOR ITS INTERCONVERSION WITH 1,4-TETRAMETHYLENE DEWAR BENZENE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 117(32), 8392-8400. doi:10.1021/ja00137a012

DUKE, B. J., GAULD, J. W., & SCHAEFER, H. F. (1995). AB-INITIO CHARACTERIZATION OF A TRIBORANE(9) ISOMER WITH A PENTACOORDINATED CENTRAL BORON ATOM. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 117(29), 7753-7755. doi:10.1021/ja00134a020

HU, C. H., MA, B. Y., & SCHAEFER, H. F. (1995). THE SYNCHRONOUS THERMAL-DECOMPOSITION MECHANISM OF AZOISOPROPANE. MOLECULAR PHYSICS, 85(4), 769-779. doi:10.1080/00268979500101471

HU, C. H., & SCHAEFER, H. F. (1995). THE MECHANISM OF THE THERMAL-DECOMPOSITION AND THE (N-PI-ASTERISK) EXCITED-STATES OF AZOMETHANE. JOURNAL OF PHYSICAL CHEMISTRY, 99(19), 7507-7513. doi:10.1021/j100019a036

THOMAS, J. R., DELEEUW, B. J., OLEARY, P., SCHAEFER, H. F., DUKE, B. J., & OLEARY, B. (1995). THE ETHYLENEDIONE ANION - ELUCIDATION OF THE INTRICATE POTENTIAL-ENERGY HYPERSURFACE. JOURNAL OF CHEMICAL PHYSICS, 102(16), 6525-6536. doi:10.1063/1.469366

DELEEUW, B. J., YAMAGUCHI, Y., & SCHAEFER, H. F. (1995). CHROMIUM DIHYDRIDE (CRH2) - THEORETICAL EVIDENCE FO A BENT B-5(2) GROUND-STATE. MOLECULAR PHYSICS, 84(6), 1109-1126. doi:10.1080/00268979500100781

MILLER, D. M., SCHREINER, P. R., & SCHAEFER, H. F. (1995). SINGLET METHYLCARBENE - AN ELUSIVE INTERMEDIATE OF THE THERMAL-DECOMPOSITION OF DIAZOETHANE AND METHYLDIAZIRENE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 117(14), 4137-4143. doi:10.1021/ja00119a030

YAMAGUCHI, Y., & SCHAEFER, H. F. (1995). THE SIOH+-HSIO+ SYSTEM - A HIGH-LEVEL AB-INITIO QUANTUM-MECHANICAL STUDY. JOURNAL OF CHEMICAL PHYSICS, 102(13), 5327-5334. doi:10.1063/1.469259

MA, B. Y., MEREDITH, C., & SCHAEFER, H. F. (1995). THE QUEST FOR A METAPHOSPHATE INTERMEDIATE - THE MECHANISMS FOR HYDROLYSIS OF PYROPHOSPHATES WITH AND WITHOUT CATALYSIS. JOURNAL OF PHYSICAL CHEMISTRY, 99(11), 3815-3822. doi:10.1021/j100011a059

KELLOGG, C. B., & SCHAEFER, H. F. (1995). THE RING AND SUPEROXIDE ISOMERS OF SO2. JOURNAL OF CHEMICAL PHYSICS, 102(10), 4177-4183. doi:10.1063/1.469464

SULZBACH, H. M., SCHLEYER, P. V., & SCHAEFER, H. F. (1995). INFLUENCE OF THE NONPLANARITY OF THE AMIDE MOIETY ON COMPUTED CHEMICAL-SHIFTS IN PEPTIDE ANALOGS - IS THE AMIDE NITROGEN PYRAMIDAL. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 117(9), 2632-2637. doi:10.1021/ja00114a028

SCHREINER, P. R., SEVERANCE, D. L., JORGENSEN, W. L., SCHLEYER, P. V., & SCHAEFER, H. F. (1995). ENERGY DIFFERENCE BETWEEN THE CLASSICAL AND THE NONCLASSICAL 2-NORBORNYL CATION IN SOLUTION - A COMBINED AB-INITIO MONTE-CARLO AQUEOUS-SOLUTION STUDY. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 117(9), 2663-2664. doi:10.1021/ja00114a037

ARCHIBONG, E. F., SCHREINER, P. F., LESZCZYNSKI, J., SCHLEYER, P. V., SCHAEFER, H. F., & SULLIVAN, R. (1995). AB-INITIO PREDICTION OF THE STRUCTURE, HARMONIC VIBRATIONAL FREQUENCIES, AND DISSOCIATION-ENERGY OF THE H-2-GEH3+-H-2 CLUSTER ION. JOURNAL OF CHEMICAL PHYSICS, 102(9), 3667-3673. doi:10.1063/1.468596

LEININGER, M. L., SHERRILL, C. D., & SCHAEFER, H. F. (1995). N-8 - A STRUCTURE ANALOGOUS TO PENTALENE, AND OTHER HIGH-ENERGY DENSITY MINIMA. JOURNAL OF PHYSICAL CHEMISTRY, 99(8), 2324-2328. doi:10.1021/j100008a013

CRAWFORD, T. D., SPRINGER, K. W., & SCHAEFER, H. F. (1995). A CONTRIBUTION TO THE UNDERSTANDING OF THE STRUCTURE OF XENON HEXAFLUORIDE. JOURNAL OF CHEMICAL PHYSICS, 102(8), 3307-3311. doi:10.1063/1.468642

SCHAEFER, H. F., HANDY, N. C., JACKSON, G., & MILLS, I. M. (1995). HOWARD,BRIAN. MOLECULAR PHYSICS, 84(3), 451. doi:10.1080/00268979500100301

SHERRILL, C. D., & SCHAEFER, H. F. (1995). 1-SILAVINYLIDENE - THE FIRST UNSATURATED SILYLENE. JOURNAL OF PHYSICAL CHEMISTRY, 99(7), 1949-1952. doi:10.1021/j100007a026

COLLINS, C. L., DYALL, K. G., & SCHAEFER, H. F. (1995). RELATIVISTIC AND CORRELATION-EFFECTS IN CUH, AGH, AND AUH - COMPARISON OF VARIOUS RELATIVISTIC METHODS. JOURNAL OF CHEMICAL PHYSICS, 102(5), 2024-2031. doi:10.1063/1.468724

SULZBACH, H. M., SCHLEYER, P. V., JIAO, H. J., XIE, Y. M., & SCHAEFER, H. F. (1995). A [10]ANNULENE ISOMER MAY BE AROMATIC, AFTER ALL. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 117(4), 1369-1373. doi:10.1021/ja00109a021

RICHARDS, C. A., VACEK, G., DELEEUW, B. J., YAMAGUCHI, Y., & SCHAEFER, H. F. (1995). AN AB-INITIO STUDY ON THE GROUND-STATE HBO-BOH SYSTEM. JOURNAL OF CHEMICAL PHYSICS, 102(3), 1280-1287. doi:10.1063/1.468916

SCHREINER, P. R., SCHLEYER, P. V., & SCHAEFER, H. F. (1995). THE ELECTROPHILIC REACTIONS OF ALIPHATIC-HYDROCARBONS - SUBSTITUTION AND CLEAVAGE OF ETHANE BY NO+. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 117(1), 453-461. doi:10.1021/ja00106a052

FOWLER, J. E., & SCHAEFER, H. F. (1995). DETAILED STUDY OF THE WATER TRIMER POTENTIAL-ENERGY SURFACE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 117(1), 446-452. doi:10.1021/ja00106a051

MARSH, C. M. B., & SCHAEFER, H. F. (1995). TRIMETHYLAMINE ALANE AND ITS DISSOCIATION PRODUCTS. JOURNAL OF PHYSICAL CHEMISTRY, 99(1), 195-206. doi:10.1021/j100001a033

OLEARY, P., THOMAS, J. R., SCHAEFER, H. F., DUKE, B. J., & OLEARY, B. (1995). A STUDY OF THE SILAGERMYLYNE (SIGEH2) MOLECULE - A NEW MONOBRIDGED STRUCTURE. In INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (pp. 593-604). Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1995TJ79300061&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

YAMAGUCHI, Y., DELEEUW, B. J., RICHARDS, C. A., SCHAEFER, H. F., & FRENKING, G. (1994). APPLICATION OF THE ENERGY DERIVATIVE ANALYSIS METHOD TO THE CIS MONOBRIDGED EQUILIBRIUM STRUCTURES AL2H2, SI2H2, GA2H2, AND GE2H2 AND THE COMPARABLE STATIONARY-POINTS OF B2H2 AND C2H2. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 116(26), 11922-11930. doi:10.1021/ja00105a035

SOUTER, P. F., ANDREWS, L., DOWNS, A. J., GREENE, T. M., MA, B. Y., & SCHAEFER, H. F. (1994). OBSERVED AND CALCULATED RAMAN-SPECTRA OF THE GA2H6 AND GA2D6 MOLECULES. JOURNAL OF PHYSICAL CHEMISTRY, 98(49), 12824-12827. doi:10.1021/j100100a004

XIE, Y. M., & SCHAEFER, H. F. (1994). THE ELECTRON-AFFINITY OF CF. JOURNAL OF CHEMICAL PHYSICS, 101(11), 10191-10192. doi:10.1063/1.468009

DUKE, B. J., GAULD, J. W., & SCHAEFER, H. F. (1994). THE STRUCTURE OF HYDRIDOGALLIUM AND HYDRIDOALUMINIUM BIS(TETRAHYDROBORATES). CHEMICAL PHYSICS LETTERS, 230(3), 306-312. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1994PT71800016&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

YAMAGUCHI, Y., RICHARDS, C. A., & SCHAEFER, H. F. (1994). HIGH-LEVEL AB-INITIO STUDY ON THE GROUND-STATE POTENTIAL-ENERGY HYPERSURFACE OF THE HCO+-COH+ SYSTEM. JOURNAL OF CHEMICAL PHYSICS, 101(10), 8945-8954. doi:10.1063/1.468023

VACEK, G., MASTRYUKOV, V. S., & SCHAEFER, H. F. (1994). DEVIATIONS FROM IDEALIZED GEOMETRY - AN AB-INITIO INVESTIGATION OF (CH3)(2)AX(2) MOLECULES [A=SI, GE, X=F, CL]. JOURNAL OF PHYSICAL CHEMISTRY, 98(44), 11337-11341. doi:10.1021/j100095a016

SCOTT, A. P., NOBES, R. H., SCHAEFER, H. F., & RADOM, L. (1994). THE WOLFF REARRANGEMENT - THE RELEVANT PORTION OF THE OXIRENE-KETENE POTENTIAL-ENERGY HYPERSURFACE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 116(22), 10159-10164. doi:10.1021/ja00101a039

SCHREINER, P. R., SCHAEFER, H. F., & SCHLEYER, P. V. (1994). THE STRUCTURE AND STABILITY OF BH5 - DOES CORRELATION MAKE IT A STABLE-MOLECULE - QUALITATIVE CHANGES AT HIGH-LEVELS OF THEORY. JOURNAL OF CHEMICAL PHYSICS, 101(9), 7625-7632. doi:10.1063/1.468496

PONDER, M., FOWLER, J. E., & SCHAEFER, H. F. (1994). PROPOSED INTERMEDIATES IN THE TAUTOMERIZATION OF BENZOFURAZAN 1-OXIDE. JOURNAL OF ORGANIC CHEMISTRY, 59(21), 6431-6436. doi:10.1021/jo00100a054

FOWLER, J. E., & SCHAEFER, H. F. (1994). THE TETRAMETHYLCHALCOGENS (ME(4)S, ME(4)SE, ME(4)TE) - BONDING AND STRUCTURE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 116(21), 9596-9601. doi:10.1021/ja00100a026

BOLTON, E. E., LAIDIG, W. D., SCHLEYER, P. V., & SCHAEFER, H. F. (1994). SINGLET C2H2LI2 - ACETYLENIC AND 1,2-DILITHIOETHENE ISOMERS - A REMARKABLY CONGESTED POTENTIAL-ENERGY HYPERSURFACE FOR A SIMPLE ORGANOMETALLIC SYSTEM. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 116(21), 9602-9612. doi:10.1021/ja00100a027

FOWLER, J. E., GALBRAITH, J. M., VACEK, G., & SCHAEFER, H. F. (1994). SUBSTITUTED OXIRENES (X(2)C(2)O, X=BH2, CH3, NH2, OH, F) - CAN THEY BE MADE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 116(20), 9311-9319. doi:10.1021/ja00099a057

XIE, Y. M., REMINGTON, R. B., & SCHAEFER, H. F. (1994). THE PROTONATED WATER DIMER - EXTENSIVE THEORETICAL-STUDIES OF H5O2+. JOURNAL OF CHEMICAL PHYSICS, 101(6), 4878-4884. doi:10.1063/1.467409

VACEK, G., GALBRAITH, J. M., YAMAGUCHI, Y., SCHAEFER, H. F., NOBES, R. H., SCOTT, A. P., & RADOM, L. (1994). OXIRENE - TO BE OR NOT TO BE. JOURNAL OF PHYSICAL CHEMISTRY, 98(35), 8660-8665. doi:10.1021/j100086a013

MA, B., DELEEUW, B. J., & SCHAEFER, H. F. (1994). AB-INITIO STUDY OF THE MH4 (M= V AND CR) SYSTEMS - TETRAHYDRIDES AND DIHYDROGEN COMPLEXES. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 208, 93-COMP. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1994PA26101400&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

MA, B., SULZBACH, H., XIE, Y., & SCHAEFER, H. F. (1994). AB-INITIO STUDY OF NLO PROPERTIES FOR ACETYLENIC PRECURSORS TO MULTIDIMENSIONAL POLYMER NETWORK. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 208, 185-COMP. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1994PA26101492&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

MA, B. Y., MEREDITH, C., & SCHAEFER, H. F. (1994). PYROPHOSPHATE STRUCTURES AND REACTIONS - EVALUATION OF ELECTROSTATIC EFFECTS ON THE PYROPHOSPHATES WITH AND WITHOUT ALKALI CATIONS. JOURNAL OF PHYSICAL CHEMISTRY, 98(33), 8216-8223. doi:10.1021/j100084a045

MA, B. Y., & SCHAEFER, H. F. (1994). TOWARD THE OBSERVATION OF SILANONE (H2SIO) AND HYDROXYSILYLENE (HSIOH) VIA MICROWAVE SPECTROSCOPY. JOURNAL OF CHEMICAL PHYSICS, 101(4), 2734-2739. doi:10.1063/1.467655

YAMAGUCHI, Y., DELEEUW, B. J., VACEK, G., RICHARDS, C. A., & SCHAEFER, H. F. (1994). COMPARATIVE ENERGY DERIVATIVE ANALYSES OF THE HBO-BOH AND ALOH-HALO POTENTIAL-ENERGY HYPERSURFACES. JOURNAL OF CHEMICAL PHYSICS, 101(4), 3006-3017. doi:10.1063/1.467614

BALDWIN, J. E., YAMAGUCHI, Y., & SCHAEFER, H. F. (1994). THERMAL STEREOMUTATIONS OF CYCLOPROPANE AND OF ISOTOPICALLY LABELED CYCLOPROPANES ASSESSED THROUGH AB-INITIO COMPUTATIONAL METHODS AND KINETIC ISOTOPE EFFECT CALCULATIONS. JOURNAL OF PHYSICAL CHEMISTRY, 98(31), 7513-7522. doi:10.1021/j100082a021

SCHREINER, P. R., SCHAEFER, H. F., & SCHLEYER, P. V. (1994). THE STRUCTURES, ENERGIES, VIBRATIONAL, AND ROTATIONAL FREQUENCIES, AND DISSOCIATION-ENERGY OF GEH5+. JOURNAL OF CHEMICAL PHYSICS, 101(3), 2141-2147. doi:10.1063/1.467720

MASTRYUKOV, V. S., SCHAEFER, H. F., & BOGGS, J. E. (1994). SELF-CONSISTENT CHANGES OF GEOMETRICAL PARAMETERS - EXPERIMENT AND THEORY. ACCOUNTS OF CHEMICAL RESEARCH, 27(8), 242-249. doi:10.1021/ar00044a005

SHEN, M. Z., & SCHAEFER, H. F. (1994). DODECAHEDRAL AND SMALLER ARSENIC CLUSTERS - AS-N, N=2, 4, 12, 20. JOURNAL OF CHEMICAL PHYSICS, 101(3), 2261-2266. doi:10.1063/1.467666

HU, C. H., & SCHAEFER, H. F. (1994). REACTION BARRIER FOR THE METHYLDIAZENYL RADICAL DECOMPOSITION (CH3N2-]CH3+N-2). JOURNAL OF CHEMICAL PHYSICS, 101(2), 1289-1292. doi:10.1063/1.467821

KELLOGG, C. B., GALBRAITH, J. M., FOWLER, J. E., & SCHAEFER, H. F. (1994). EQUILIBRIUM GEOMETRY OF ISOCYANOMETHYLENE (HCNC) AND COMPARISON TO THE TROUBLESOME ISOMER CYANOMETHYLENE (HCCN). JOURNAL OF CHEMICAL PHYSICS, 101(1), 430-435. doi:10.1063/1.468152

YAMAGUCHI, Y., SCHAEFER, H. F., & FRENKING, G. (1994). 1ST AND 2ND ENERGY DERIVATIVE ANALYSES FOR OPEN-SHELL SELF-CONSISTENT-FIELD WAVE-FUNCTIONS. MOLECULAR PHYSICS, 82(4), 713-733. doi:10.1080/00268979400100514

SHERRILL, C. D., & SCHAEFER, H. F. (1994). THE (A)OVER-TILDE (1)A''STATE OF ISOCYANOGEN (CNCN). JOURNAL OF CHEMICAL PHYSICS, 100(12), 8920-8924. doi:10.1063/1.466696

FERMANN, J. T., SHERRILL, C. D., CRAWFORD, T. D., & SCHAEFER, H. F. (1994). BENCHMARK STUDIES ELECTRON CORRELATION IN 6-ELECTRON SYSTEMS. JOURNAL OF CHEMICAL PHYSICS, 100(11), 8132-8139. doi:10.1063/1.466807

QUELCH, G. E., GALLO, M. M., SHEN, M. Z., XIE, Y. M., SCHAEFER, H. F., & MONCRIEFF, D. (1994). ASPECTS OF THE REACTION-MECHANISM OF ETHANE COMBUSTION .2. NATURE OF THE INTRAMOLECULAR HYDROGEN-TRANSFER. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 116(11), 4953-4962. doi:10.1021/ja00090a046

HU, C. H., SCHREINER, P. R., SCHLEYER, P. V., & SCHAEFER, H. F. (1994). STRUCTURE, INFRARED-SPECTRUM, AND DISSOCIATION-ENERGY OF SIH7+. JOURNAL OF PHYSICAL CHEMISTRY, 98(19), 5040-5043. doi:10.1021/j100070a015

SULZBACH, H. M., SCHLEYER, P. V., & SCHAEFER, H. F. (1994). INTERRELATIONSHIP BETWEEN CONFORMATION AND THEORETICAL CHEMICAL-SHIFTS - CASE-STUDY ON GLYCINE AND GLYCINE AMIDE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 116(9), 3967-3972. doi:10.1021/ja00088a036

MA, B. Y., & SCHAEFER, H. F. (1994). SINGLET METHYLCARBENE - EQUILIBRIUM GEOMETRY OR TRANSITION-STATE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 116(8), 3539-3542. doi:10.1021/ja00087a046

CARNEIRO, J. W. D., SCHLEYER, P. V., SAUNDERS, M., REMINGTON, R., SCHAEFER, H. F., RAUK, A., & SORENSEN, T. S. (1994). PROTONATED ETHANE - A THEORETICAL INVESTIGATION OF C2H7+ STRUCTURES AND ENERGIES. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 116(8), 3483-3493. doi:10.1021/ja00087a039

MA, B. Y., SULZBACH, H. M., XIE, Y. M., & SCHAEFER, H. F. (1994). PI-ELECTRON DELOCALIZATION AND COMPRESSION IN ACYCLIC ACETYLENIC PRECURSORS TO MULTIDIMENSIONAL CARBON NETWORKS - COMPARISON WITH EXPERIMENT FOR THE RECENTLY SYNTHESIZED TRIS(TRIMETHYLSILYL)-SUBSTITUTED TETRAETHYNYLMETHANE - STRUCTURES, THERMOCHEMISTRY, INFRARED-SPECTRA, POLARIZABILITIES, AND HYPERPOLARIZABILITIES. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 116(8), 3529-3538. doi:10.1021/ja00087a045

YAMAGUCHI, Y., VACEK, G., THOMAS, J. R., DELEEUW, B. J., & SCHAEFER, H. F. (1994). 1ST AND 2ND ENERGY DERIVATIVE ANALYSES OF THE VINYLIDENE AND ACETYLENE TRIPLET-STATE POTENTIAL-ENERGY HYPERSURFACES. JOURNAL OF CHEMICAL PHYSICS, 100(7), 4969-4980. doi:10.1063/1.467216

YATES, B. F., & SCHAEFER, H. F. (1994). THE INVERSION BARRIER IN NF3+. JOURNAL OF CHEMICAL PHYSICS, 100(6), 4459-4466. doi:10.1063/1.466276

RAMELOT, T. A., HU, C. H., FOWLER, J. E., DELEEUW, B. J., & SCHAEFER, H. F. (1994). CARBONYL-WATER HYDROGEN-BONDING - THE H2CO-H2O PROTOTYPE. JOURNAL OF CHEMICAL PHYSICS, 100(6), 4347-4354. doi:10.1063/1.466317

XIE, Y. M., SCHAEFER, H. F., LIANG, G. Y., & BOWEN, J. P. (1994). [10]ANNULENE - AROMATICITY AND REALITY. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 207, 18-COMP. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1994MY95401737&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

HU, C. H., SHEN, M. Z., & SCHAEFER, H. F. (1994). IS DODECAHEDRAL P20 SPECIAL. THEORETICA CHIMICA ACTA, 88(1), 29-33. doi:10.1007/BF01113731

XIE, Y. M., SCHAEFER, H. F., LIANG, G. Y., & BOWEN, J. P. (1994). [10]ANNULENE - THE WEALTH OF ENERGETICALLY LOW-LYING STRUCTURAL ISOMERS OF THE SAME (CH)(10) CONNECTIVITY. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 116(4), 1442-1449. doi:10.1021/ja00083a032

YAMAGUCHI, Y., REMINGTON, R. B., GAW, J. F., SCHAEFER, H. F., & FRENKING, G. (1994). CANONICAL ORBITAL ENERGY DERIVATIVE STUDIES OF THE C2H2 AND H2CO GROUND-STATE POTENTIAL-ENERGY HYPERSURFACES. CHEMICAL PHYSICS, 180(1), 55-70. doi:10.1016/0301-0104(93)E0389-D

RICHARDS, C., MEREDITH, C., KIM, S. J., QUELCH, G. E., & SCHAEFER, H. F. (1994). IS THERE A POTENTIAL MINIMUM CORRESPONDING TO SINGLET METHYLNITRENE - A STUDY OF THE CH3N TO CH2NH REARRANGEMENT ON THE LOWEST SINGLET-STATE POTENTIAL-ENERGY HYPERSURFACE. JOURNAL OF CHEMICAL PHYSICS, 100(1), 481-489. doi:10.1063/1.466963

GALBRAITH, J. M., VACEK, G., & SCHAEFER, H. F. (1993). THE VIBRATIONAL FREQUENCIES OF BORANE (BH3) - A COMPARISON OF HIGH-LEVEL THEORETICAL RESULTS. JOURNAL OF MOLECULAR STRUCTURE, 300, 281-288. doi:10.1016/0022-2860(93)87024-4

MA, B. Y., XIE, Y. M., SHEN, M. Z., SCHLEYER, P. V., & SCHAEFER, H. F. (1993). ISOMERIZATION OF PO3-CENTER-DOT(H2O)(N) CLUSTERS TO H2PO4-CENTER-DOT(H2O)(N-1) - TRANSITION-STATES AND BARRIER HEIGHTS. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 115(24), 11169-11179. doi:10.1021/ja00077a015

KIM, S. J., SCHREINER, P. R., SCHLEYER, P. V., & SCHAEFER, H. F. (1993). STRUCTURE AND DISSOCIATION-ENERGY OF THE WEAKLY-BOUND COMPLEX CH5+(H2). JOURNAL OF PHYSICAL CHEMISTRY, 97(47), 12232-12238. doi:10.1021/j100149a023

CRAWFORD, T. D., & SCHAEFER, H. F. (1993). ROTATIONAL-CONSTANTS FOR THE (C)OVER-TILDE(2)A(2) STATE OF NO2. JOURNAL OF CHEMICAL PHYSICS, 99(10), 7926-7928. doi:10.1063/1.465670

SCHREINER, P. R., SCHLEYER, P. V., & SCHAEFER, H. F. (1993). MECHANISMS OF ELECTROPHILIC SUBSTITUTIONS OF ALIPHATIC-HYDROCARBONS - CH4+NO+. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 115(21), 9659-9666. doi:10.1021/ja00074a035

HU, C. H., & SCHAEFER, H. F. (1993). CYANOVINYLIDENE - AN OBSERVABLE UNSATURATED CARBENE AND A POSSIBLE INTERSTELLAR MOLECULE. JOURNAL OF PHYSICAL CHEMISTRY, 97(41), 10681-10686. doi:10.1021/j100143a026

BUHL, M., & SCHAEFER, H. F. (1993). SN2 REACTION AT NEUTRAL NITROGEN - TRANSITION-STATE GEOMETRIES AND INTRINSIC BARRIERS. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 115(20), 9143-9147. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1993MC27700033&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

SCHREINER, P. R., KIM, S. J., SCHAEFER, H. F., & SCHLEYER, P. V. (1993). CH(5)(+) - THE NEVER-ENDING STORY OR THE FINAL WORD. JOURNAL OF CHEMICAL PHYSICS, 99(5), 3716-3720. doi:10.1063/1.466147

SCHAEFER, H. F. (1993). BANISH QUANTUM-MECHANICS FROM GENERAL-CHEMISTRY. JOURNAL OF CHEMICAL EDUCATION, 70(9), 782. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1993LZ62900035&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

SCHAEFER, H. F., XIE, Y. M., LIANG, G. Y., & BOWEN, J. P. (1993). THEORETICAL AND EXPERIMENTAL STUDIES OF DIFFICULT HYDROCARBONS - [10]ANNULENE. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 206, 55-PHYS. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1993LP32200807&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

BUHL, M., SCHAEFER, H. F., SCHLEYER, P. V., & BOESE, R. (1993). ON THE BO BOND-LENGTH IN OXADIBORIRANES. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 32(8), 1154-1155. doi:10.1002/anie.199311541

HU, C. H., SCHAEFER, H. F., HOU, Z. L., & BAYES, K. D. (1993). THE ATTRACTIVE QUARTET POTENTIAL-ENERGY SURFACE FOR THE CH(A (4)SIGMA-)+CO REACTION - A ROLE FOR THE A (4)A'' STATE OF THE KETENYL RADICAL IN COMBUSTION. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 115(15), 6904-6907. doi:10.1021/ja00068a057

PALAGYI, Z., SCHAEFER, H. F., & KAPUY, E. (1993). GE2H2 - A MOLECULE WITH A LOW-LYING MONOBRIDGED EQUILIBRIUM GEOMETRY. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 115(15), 6901-6903. doi:10.1021/ja00068a056

BOLTON, E. E., & SCHAEFER, H. F. (1993). NITROMETHYLENE (H-C-NO2) - A COMPARISON OF THE LOWEST LYING TRIPLET AND SINGLET-STATES OF A HIGHLY UNCONVENTIONAL CARBENE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 115(14), 6207-6215. doi:10.1021/ja00067a040

TOZER, D. J., HANDY, N. C., AMOS, R. D., POPLE, J. A., NOBES, R. H., XIE, Y. M., & SCHAEFER, H. F. (1993). THEORY AND APPLICATIONS OF SPIN-RESTRICTED OPEN-SHELL MOLLER-PLESSET THEORY. MOLECULAR PHYSICS, 79(4), 777-793. doi:10.1080/00268979300101621

THOMAS, J. R., DELEEUW, B. J., VACEK, G., CRAWFORD, T. D., YAMAGUCHI, Y., & SCHAEFER, H. F. (1993). THE BALANCE BETWEEN THEORETICAL METHOD AND BASIS SET QUALITY - A SYSTEMATIC STUDY OF EQUILIBRIUM GEOMETRIES, DIPOLE-MOMENTS, HARMONIC VIBRATIONAL FREQUENCIES, AND INFRARED INTENSITIES. JOURNAL OF CHEMICAL PHYSICS, 99(1), 403-416. doi:10.1063/1.465764

YAMAGUCHI, Y., VACEK, G., & SCHAEFER, H. F. (1993). LOW-LYING TRIPLET ELECTRONIC STATES OF ACETYLENE - CIS (3)B(2) AND (3)A(2), TRANS (3)B(U) AND (3)A(U). THEORETICA CHIMICA ACTA, 86(1-2), 97-113. doi:10.1007/BF01113517

RAFFENETTI, R. C., RUEDENBERG, K., JANSSEN, C. L., & SCHAEFER, H. F. (1993). EFFICIENT USE OF JACOBI ROTATIONS FOR ORBITAL OPTIMIZATION AND LOCALIZATION. THEORETICA CHIMICA ACTA, 86(1-2), 149-165. doi:10.1007/BF01113521

YAMAGUCHI, Y., SCHAEFER, H. F., & ALBERTS, I. L. (1993). A MECHANISTIC STUDY OF THE RING-OPENING REACTION OF SINGLET OXIRANE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 115(13), 5790-5798. doi:10.1021/ja00066a052

HAMILTON, T. P., XIE, Y. M., & SCHAEFER, H. F. (1993). HP4- - THE MONOCONJUGATE BASE FROM TETRAPHOSPHABICYCLOBUTANE - EVIDENCE FOR AN EXO GROUND-STATE CONFORMATION IN THE GAS-PHASE. CHEMICAL PHYSICS LETTERS, 208(1-2), 106-110. doi:10.1016/0009-2614(93)80085-4

YAMAGUCHI, Y., REMINGTON, R. B., GAW, J. F., SCHAEFER, H. F., & FRENKING, G. (1993). USE OF CANONICAL ORBITAL ENERGY DERIVATIVES FOR CLOSED-SHELL SELF-CONSISTENT-FIELD WAVE-FUNCTIONS. JOURNAL OF CHEMICAL PHYSICS, 98(11), 8749-8760. doi:10.1063/1.464483

VACEK, G., DELEEUW, B. J., & SCHAEFER, H. F. (1993). THE (X)OVER-TILDE ALOH-(X)OVER-TILDE HALO ISOMERIZATION POTENTIAL-ENERGY HYPERSURFACE. JOURNAL OF CHEMICAL PHYSICS, 98(11), 8704-8709. doi:10.1063/1.464478

XIE, Y. M., & SCHAEFER, H. F. (1993). HYDROGEN-BONDING BETWEEN THE WATER MOLECULE AND THE HYDROXYL RADICAL (H2O.HO) - THE GLOBAL MINIMUM. JOURNAL OF CHEMICAL PHYSICS, 98(11), 8829-8834. doi:10.1063/1.464492

LUNDBERG, J. K., FIELD, R. W., SHERRILL, C. D., SEIDL, E. T., XIE, Y., & SCHAEFER, H. F. (1993). ACETYLENE - SYNERGY BETWEEN THEORY AND EXPERIMENT. JOURNAL OF CHEMICAL PHYSICS, 98(11), 8384-8391. doi:10.1063/1.464496

FOWLER, J. E., HAMILTON, T. P., & SCHAEFER, H. F. (1993). THE NEARLY OCTAHEDRAL HEXAMETHYLSULFUR AND HEXAMETHYLSELENIUM MOLECULES - LIGHTER COUNTERPARTS TO THE RECENTLY SYNTHESIZED HEXAMETHYLTELLURIUM. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 115(10), 4155-4158. doi:10.1021/ja00063a037

GALBRAITH, J. M., VACEK, G., & SCHAEFER, H. F. (1993). CIF2 - STRUCTURE AND INFRARED-SPECTRA OF A WEAKLY BOUND TRIATOMIC MOLECULE. JOURNAL OF CHEMICAL PHYSICS, 98(10), 8051-8056. doi:10.1063/1.464560

SHEN, M. Z., LIANG, C. X., & SCHAEFER, H. F. (1993). THE TETRAMER OF BORANE AND ITS HEAVIER VALENCE-ISOELECTRONIC ANALOGS - M4H12 WITH M=B, AL, AND GA. CHEMICAL PHYSICS, 171(3), 325-345. doi:10.1016/0301-0104(93)80203-L

HU, C. H., SHEN, M. Z., & SCHAEFER, H. F. (1993). GLYCINE CONFORMATIONAL-ANALYSIS. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 115(7), 2923-2929. doi:10.1021/ja00060a046

SHEN, M. Z., IGNATYEV, I. S., XIE, Y. M., & SCHAEFER, H. F. (1993). [7]CIRCULENE - A REMARKABLY FLOPPY POLYCYCLIC AROMATIC C28H14 ISOMER. JOURNAL OF PHYSICAL CHEMISTRY, 97(13), 3212-3216. doi:10.1021/j100115a024

COLLINS, C. L., YAMAGUCHI, Y., & SCHAEFER, H. F. (1993). THE BENDING FREQUENCY DELTA-NS OF DINITROGEN SULFIDE (N2S) - A THEORETICAL-ANALYSIS DEMONSTRATING THE IMPORTANCE OF CORIOLIS COUPLING TERMS. JOURNAL OF CHEMICAL PHYSICS, 98(6), 4777-4782. doi:10.1063/1.464981

VACEK, G., THOMAS, J. R., DELEEUW, B. J., YAMAGUCHI, Y., & SCHAEFER, H. F. (1993). ISOMERIZATION-REACTIONS ON THE LOWEST POTENTIAL-ENERGY HYPERSURFACE OF TRIPLET VINYLIDENE AND TRIPLET ACETYLENE. JOURNAL OF CHEMICAL PHYSICS, 98(6), 4766-4776. doi:10.1063/1.464980

PALAGYI, Z., GREV, R. S., & SCHAEFER, H. F. (1993). STRIKING SIMILARITIES BETWEEN ELEMENTARY SILICON AND ALUMINUM COMPOUNDS - MONOBRIDGED, DIBRIDGED, TRANS-BENT, AND VINYLIDENE ISOMERS OF AL2H2. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 115(5), 1936-1943. doi:10.1021/ja00058a046

MA, B. Y., XIE, Y. M., SHEN, M. Z., & SCHAEFER, H. F. (1993). PO3(-).(H2O)N CLUSTERS - MOLECULAR ANION STRUCTURES, ENERGETICS, AND VIBRATIONAL FREQUENCIES. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 115(5), 1943-1951. doi:10.1021/ja00058a047

KIM, S. J., HAMILTON, T. P., & SCHAEFER, H. F. (1993). METHYLPHOSPHINIDENE (CH3P) AND ITS REARRANGEMENT TO PHOSPHAETHYLENE (CH2PH) - TOWARD THE OBSERVATION OF GROUND-STATE TRIPLET CH3P. JOURNAL OF PHYSICAL CHEMISTRY, 97(9), 1872-1877. doi:10.1021/j100111a026

GORDON, M. S., XIE, Y. M., YAMAGUCHI, Y., GREV, R. S., & SCHAEFER, H. F. (1993). INSERTION REACTIONS OF MONOVALENT SILICON - A NONVANISHING BARRIER FOR THE SILYLIDYNE PLUS HYDROGEN REACTION SIH+H-2. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 115(4), 1503-1507. doi:10.1021/ja00057a041

PALAGYI, Z., SCHAEFER, H. F., & KAPUY, E. (1993). GA2H2 - PLANAR DIBRIDGED, VINYLIDENE-LIKE, MONOBRIDGED, AND TRANS-EQUILIBRIUM GEOMETRIES. CHEMICAL PHYSICS LETTERS, 203(2-3), 195-200. doi:10.1016/0009-2614(93)85386-3

DELEEUW, B. J., FERMANN, J. T., XIE, Y. M., & SCHAEFER, H. F. (1993). SUBSTITUTION EFFECTS ON THE PROPERTIES OF UNSATURATED CARBENES - FLUOROVINYLIDENE (HFC=C-). JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 115(3), 1039-1047. doi:10.1021/ja00056a031

THOMAS, J. R., DELEEUW, B. J., VACEK, G., & SCHAEFER, H. F. (1993). A SYSTEMATIC THEORETICAL-STUDY OF THE HARMONIC VIBRATIONAL FREQUENCIES FOR POLYATOMIC-MOLECULES - THE SINGLE, DOUBLE, AND PERTURBATIVE TRIPLE EXCITATION COUPLED-CLUSTER [CCSD(T)] METHOD. JOURNAL OF CHEMICAL PHYSICS, 98(2), 1336-1344. doi:10.1063/1.464300

BUHL, M., & SCHAEFER, H. F. (1993). THEORETICAL CHARACTERIZATION OF THE TRANSITION STRUCTURE FOR AN SN2 REACTION AT NEUTRAL NITROGEN. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 115(1), 364-365. doi:10.1021/ja00054a063

SHEN, M. Z., SCHAEFER, H. F., & PARTRIDGE, H. (1993). TUNGSTEN HEXAHYDRIDE (WH6) - AN EQUILIBRIUM GEOMETRY FAR FROM OCTAHEDRAL. JOURNAL OF CHEMICAL PHYSICS, 98(1), 508-521. doi:10.1063/1.464646

GREV, R. S., DELEEUW, B. J., YAMAGUCHI, Y., KIM, S. J., & SCHAEFER, H. F. (1993). THE CIS MONOBRIDGED EQUILIBRIUM GEOMETRIES OF SI2H2, GE2H2, AL2H2, AND GA2H2 - A FUNDAMENTALLY NEW-TYPE OF MOLECULAR-STRUCTURE. In STRUCTURES AND CONFORMATIONS OF NON-RIGID MOLECULES Vol. 410 (pp. 325-342). Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1993BA02U00016&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

BLIZNYUK, A. A., SCHAEFER, H. F., & AMSTER, I. J. (1993). PROTON AFFINITIES OF LYSINE AND HISTIDINE - A THEORETICAL CONSIDERATION OF THE DISCREPANCY BETWEEN EXPERIMENTAL RESULTS FROM THE KINETIC AND BRACKETING METHODS. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 115(12), 5149-5154. doi:10.1021/ja00065a029

SCHAEFER, H. F. (1993). POPLE,JOHN,A. - COMPUTATIONAL CHEMISTRY PIONEER. ISRAEL JOURNAL OF CHEMISTRY, 33(3), 241-242. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1993MQ44200002&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

SCHAEFER, H. F. (1993). POPLE,JOHN,A. - COMPUTATIONAL CHEMISTRY PIONEER. ISRAEL JOURNAL OF CHEMISTRY, 33(4), 355-356. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1993ND84100003&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

COLLINS, C. L., HU, C. H., YAMAGUCHI, Y., & SCHAEFER, H. F. (1993). ETHYNYLVINYLIDENE. ISRAEL JOURNAL OF CHEMISTRY, 33(3), 317-321. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1993MQ44200010&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

SIMON, J. G. G., SCHWEIG, A., XIE, Y. M., & SCHAEFER, H. F. (1992). THE UV VIS AND IR-ABSORPTION-SPECTRA OF BENZOCYCLOPROPENONE IN SOLID ARGON AT 12-K. CHEMICAL PHYSICS LETTERS, 200(6), 631-634. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1992KE01400014&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

GREV, R. S., & SCHAEFER, H. F. (1992). THERMOCHEMISTRY OF CHN, SIHN (N = 0-4), AND THE CATIONS SIH+, SIH2+, AND SIH3+ - A CONVERGED QUANTUM-MECHANICAL APPROACH. JOURNAL OF CHEMICAL PHYSICS, 97(11), 8389-8406. doi:10.1063/1.463409

GREV, R. S., & SCHAEFER, H. F. (1992). THE REMARKABLE MONOBRIDGED STRUCTURE OF SI2H2. JOURNAL OF CHEMICAL PHYSICS, 97(11), 7990-7998. doi:10.1063/1.463422

MEREDITH, C., HAMILTON, T. P., & SCHAEFER, H. F. (1992). OXYWATER (WATER OXIDE) - NEW EVIDENCE FOR THE EXISTENCE OF A STRUCTURAL ISOMER OF HYDROGEN-PEROXIDE. JOURNAL OF PHYSICAL CHEMISTRY, 96(23), 9250-9254. doi:10.1021/j100202a034

GREV, R. S., & SCHAEFER, H. F. (1992). REARRANGEMENT BARRIERS IN DOUBLY BONDED GERMANIUM COMPOUNDS. ORGANOMETALLICS, 11(11), 3489-3492. doi:10.1021/om00059a002

COLLINS, C. L., MEREDITH, C., YAMAGUCHI, Y., & SCHAEFER, H. F. (1992). ADVANCING THE SEARCH FOR CYCLOPROPENYLIDENECARBENE, THE EXOCYCLIC RING ISOMER OF DIACETYLENE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 114(22), 8694-8696. doi:10.1021/ja00048a050

BOLTON, E. E., DELEEUW, B. J., FOWLER, J. E., GREV, R. S., & SCHAEFER, H. F. (1992). THE SILICON CARBON SYMMETRICAL STRETCHING FUNDAMENTAL NU OF SI2C - NONINTUITIVE THEORETICAL BEHAVIOR. JOURNAL OF CHEMICAL PHYSICS, 97(8), 5586-5591. doi:10.1063/1.463766

BLIZNYUK, A. A., SHEN, M. Z., & SCHAEFER, H. F. (1992). THE DODECAHEDRAL N-20 MOLECULE - SOME THEORETICAL PREDICTIONS. CHEMICAL PHYSICS LETTERS, 198(3-4), 249-252. doi:10.1016/0009-2614(92)85046-D

QUELCH, G. E., GALLO, M. M., & SCHAEFER, H. F. (1992). ASPECTS OF THE REACTION-MECHANISM OF ETHANE COMBUSTION - CONFORMATIONS OF THE ETHYLPEROXY RADICAL. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 114(21), 8239-8247. doi:10.1021/ja00047a039

PARCHMENT, O. G., HILLIER, I. H., GREEN, D. V. S., BURTON, N. A., MORLEY, J. O., & SCHAEFER, H. F. (1992). A THEORETICAL-STUDY, USING ABINITIO METHODS, OF TAUTOMERISM IN 3-AMINO-1,2,4-TRIAZOLE IN THE GAS-PHASE AND IN AQUEOUS-SOLUTION. JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, (10), 1681-1684. doi:10.1039/p29920001681

IGNATYEV, I. S., & SCHAEFER, H. F. (1992). DIAZASILENE (SINN) - A COMPARISON OF COUPLED CLUSTER-METHODS WITH EXPERIMENT AND LOCAL DENSITY FUNCTIONAL METHODS. JOURNAL OF PHYSICAL CHEMISTRY, 96(19), 7632-7634. doi:10.1021/j100198a027

MCGRATH, M. P., RADOM, L., & SCHAEFER, H. F. (1992). BOWLANE - TOWARD PLANAR TETRACOORDINATE CARBON. JOURNAL OF ORGANIC CHEMISTRY, 57(18), 4847-4850. doi:10.1021/jo00044a018

MARSDEN, C. J., QUELCH, G. E., & SCHAEFER, H. F. (1992). THE S-3(2+) DICATION - THE 1ST 16-VALENCE-ELECTRON TRIATOMIC WITH AN EQUILATERAL TRIANGLE TRIPLET GROUND-STATE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 114(17), 6802-6807. doi:10.1021/ja00043a028

IGNATYEV, I. S., & SCHAEFER, H. F. (1992). DIFLUOROSULFURANE (SF2H2) - A MOLECULE IDENTIFIED IN THE LABORATORY. JOURNAL OF PHYSICAL CHEMISTRY, 96(15), 6247-6249. doi:10.1021/j100194a029

SHEN, M. Z., SCHAEFER, H. F., & PARTRIDGE, H. (1992). THE REMARKABLE ENNEAHYDRIDORHENATE DIANION - REH92-. MOLECULAR PHYSICS, 76(4), 995-1007. doi:10.1080/00268979200101801

SCHAEFER, H. F. (1992). QUANTUM DISPUTE. CHEMISTRY IN BRITAIN, 28(7), 604. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1992JD05100018&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

XIE, Y. M., SCHAEFER, H. F., JANG, J. H., MHIN, B. J., KIM, H. S., YOON, C. W., & KIM, K. S. (1992). SULFUR CLUSTERS - STRUCTURE, INFRARED, AND RAMAN-SPECTRA OF CYCLO-S6 AND COMPARISON WITH THE HYPOTHETICAL CYCLO-O6 MOLECULE. MOLECULAR PHYSICS, 76(3), 537-546. doi:10.1080/00268979200101521

KIM, S. J., HAMILTON, T. P., & SCHAEFER, H. F. (1992). PHENYLNITRENE - ENERGETICS, VIBRATIONAL FREQUENCIES, AND MOLECULAR-STRUCTURES. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 114(13), 5349-5355. doi:10.1021/ja00039a054

CARLSON, H. A., QUELCH, G. E., & SCHAEFER, H. F. (1992). HOW STABLE IS CYCLOBUTYNE - THE ACTIVATION-ENERGY FOR THE UNIMOLECULAR REARRANGEMENT TO BUTATRIENE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 114(13), 5344-5348. doi:10.1021/ja00039a053

SHEN, M., & SCHAEFER, H. F. (1992). THE FUNDAMENTAL VIBRATIONAL FREQUENCIES OF THE SILYL ANION (SIH3-). MOLECULAR PHYSICS, 76(2), 467-474. doi:10.1080/00268979200101461

SCHEINER, A. C., & SCHAEFER, H. F. (1992). CYCLOPENTADIENYLIDENEKETENE - THEORETICAL CONSIDERATION OF AN INFRARED-SPECTRUM FREQUENTLY MISTAKEN FOR THAT OF BENZYNE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 114(12), 4758-4762. doi:10.1021/ja00038a045

DELEEUW, B. J., GREV, R. S., & SCHAEFER, H. F. (1992). A COMPARISON AND CONTRAST OF SELECTED SATURATED AND UNSATURATED HYDRIDES OF GROUP-14 ELEMENTS - C2H6, SI2H6, GE2H6, AND C2H2, SI2H2, GE2H2. JOURNAL OF CHEMICAL EDUCATION, 69(6), 441-444. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1992JA45300009&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

XIE, Y. M., SCHAEFER, H. F., APED, P., CHEN, K. S., & ALLINGER, N. L. (1992). THE STRUCTURE OF THE BITETRAHEDRYL MOLECULE - A MAJOR SHIFT DUE TO ELECTRON CORRELATION - EFFECTS OF CARBONYL SUBSTITUENTS, IMPLICATIONS FOR THE STRUCTURE OF COUPLED TRICYCLO[3.1.0.02,6]HEXYL, AND EXTENSION TO CUBYLCUBANE. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 42(4), 953-963. doi:10.1002/qua.560420430

SEIDL, E. T., GREV, R. S., & SCHAEFER, H. F. (1992). MECHANISTIC, STRUCTURAL, AND VIBRATIONAL ASPECTS OF THE DIMERIZATION OF SILAETHYLENE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 114(10), 3643-3650. doi:10.1021/ja00036a011

THOMAS, J. R., QUELCH, G. E., SEIDL, E. T., & SCHAEFER, H. F. (1992). THE TITANE MOLECULE (TIH4) - EQUILIBRIUM GEOMETRY, INFRARED AND RAMAN-SPECTRA OF THE 1ST-SPECTROSCOPICALLY CHARACTERIZED TRANSITION-METAL TETRAHYDRIDE. JOURNAL OF CHEMICAL PHYSICS, 96(9), 6857-6861. doi:10.1063/1.462575

GREV, R. S., & SCHAEFER, H. F. (1992). NATURAL ORBITALS FROM SINGLE AND DOUBLE EXCITATION CONFIGURATION-INTERACTION WAVE-FUNCTIONS - THEIR USE IN 2ND-ORDER CONFIGURATION-INTERACTION AND WAVE-FUNCTIONS INCORPORATING LIMITED TRIPLE AND QUADRUPLE EXCITATIONS. JOURNAL OF CHEMICAL PHYSICS, 96(9), 6850-6856. doi:10.1063/1.462574

SHERRILL, C. D., SEIDL, E. T., & SCHAEFER, H. F. (1992). CLOSS DIRADICAL - SOME SURPRISES ON THE POTENTIAL-ENERGY HYPERSURFACE. JOURNAL OF PHYSICAL CHEMISTRY, 96(9), 3712-3716. doi:10.1021/j100188a029

MA, B. Y., XIE, Y. M., & SCHAEFER, H. F. (1992). TETRAETHYNYLETHYLENE, A MOLECULE WITH 4 VERY SHORT C-C SINGLE BONDS - INTERPRETATION OF THE INFRARED-SPECTRUM. CHEMICAL PHYSICS LETTERS, 191(6), 521-526. doi:10.1016/0009-2614(92)85583-V

MADAPPAT, K. V., SUN, J., THRASHER, J. S., XIE, Y. M., JIN, S. Q., COLEGROVE, B. T., & SCHAEFER, H. F. (1992). RECENT APPLICATIONS OF COMPUTATIONAL SCIENCE TO PHOSPHORUS-FLUORINE AND SULFUR-FLUORINE CHEMISTRY. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 203, 74-FLUO. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1992HK16102332&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

MARSH, C. M. B., HAMILTON, T. P., XIE, Y. M., & SCHAEFER, H. F. (1992). AMMONIA ALANE. JOURNAL OF CHEMICAL PHYSICS, 96(7), 5310-5317. doi:10.1063/1.462716

HU, C. H., SHEN, M. Z., & SCHAEFER, H. F. (1992). TOWARD THE INFRARED SPECTROSCOPIC OBSERVATION OF SIH5+ - THE SILANIUM ION. CHEMICAL PHYSICS LETTERS, 190(6), 543-550. doi:10.1016/0009-2614(92)85189-H

NIELSEN, I. M. B., JANSSEN, C. L., BURTON, N. A., & SCHAEFER, H. F. (1992). (1,2)-HYDROGEN SHIFT IN MONOVALENT CARBON-COMPOUNDS - THE METHYLCARBYNE VINYL RADICAL ISOMERIZATION. JOURNAL OF PHYSICAL CHEMISTRY, 96(6), 2490-2494. doi:10.1021/j100185a020

SEIDL, E. T., & SCHAEFER, H. F. (1992). EQUILIBRIUM GEOMETRY OF THE HCCN TRIPLET GROUND-STATE - CARBENE OR ALLENE - AN OPEN-SHELL COUPLED CLUSTER STUDY INCLUDING CONNECTED TRIPLE EXCITATIONS. JOURNAL OF CHEMICAL PHYSICS, 96(6), 4449-4452. doi:10.1063/1.462836

HORNER, D. A., GREV, R. S., & SCHAEFER, H. F. (1992). 3-MEMBERED RINGS OF CARBON, SILICON, AND GERMANIUM - AN ANALYSIS OF THERMODYNAMIC STABILITY TO FRAGMENTATION. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 114(6), 2093-2098. doi:10.1021/ja00032a024

XIE, Y. M., & SCHAEFER, H. F. (1992). NAKED ORGANOSULFUR CLUSTERS - THE INFRARED-SPECTRUM OF THE C2S MOLECULE. JOURNAL OF CHEMICAL PHYSICS, 96(5), 3714-3717. doi:10.1063/1.461874

GALLO, M. M., & SCHAEFER, H. F. (1992). METHYLCARBENE - THE SINGLET TRIPLET ENERGY SEPARATION. JOURNAL OF PHYSICAL CHEMISTRY, 96(4), 1515-1517. doi:10.1021/j100183a001

SHEN, M. Z., & SCHAEFER, H. F. (1992). THE KNOWN AND UNKNOWN GROUP 13 HYDRIDE MOLECULES M2H6 - DIBORANE(6), DIALANE(6), AND DIGALLANE(6). JOURNAL OF CHEMICAL PHYSICS, 96(4), 2868-2876. doi:10.1063/1.461983

HAMILTON, T. P., & SCHAEFER, H. F. (1992). THE USE OF SPECIAL COORDINATE AXES IN DIRECT AND SEMIDIRECT IMPLEMENTATIONS OF 2ND-ORDER PERTURBATION-THEORY, INCLUDING THE DERIVATION OF A HORIZONTAL RECURRENCE RELATION. CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 70(2), 416-420. doi:10.1139/v92-060

CRAWFORD, T. D., BURTON, N. A., & SCHAEFER, H. F. (1992). MONOFLUORINATED HYDROGEN-SULFIDE (HFS) - A DEFINITIVE THEORETICAL PREDICTION OF THE INFRARED-SPECTRUM. JOURNAL OF CHEMICAL PHYSICS, 96(3), 2044-2047. doi:10.1063/1.462055

SEIDL, E. T., & SCHAEFER, H. F. (1992). MOLECULAR-STRUCTURE OF DIKETENE - A DISCREPANCY BETWEEN THEORY AND EXPERIMENTS. JOURNAL OF PHYSICAL CHEMISTRY, 96(2), 657-661. doi:10.1021/j100181a027

GODDARD, J. D., YAMAGUCHI, Y., & SCHAEFER, H. F. (1992). THE DECARBOXYLATION AND DEHYDRATION REACTIONS OF MONOMERIC FORMIC-ACID. JOURNAL OF CHEMICAL PHYSICS, 96(2), 1158-1166. doi:10.1063/1.462203

SEIDL, E. T., & SCHAEFER, H. F. (1992). IS THERE A TRANSITION-STATE FOR THE UNIMOLECULAR DISSOCIATION OF CYCLOTETRAOXYGEN (O4). JOURNAL OF CHEMICAL PHYSICS, 96(2), 1176-1182. doi:10.1063/1.462205

SHEN, M. Z., SCHAEFER, H. F., LIANG, C. X., LII, J. H., ALLINGER, N. L., & SCHLEYER, P. V. (1992). FINITE TD SYMMETRY MODELS FOR DIAMOND - FROM ADAMANTANE TO SUPERADAMANTANE (C35H36). JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 114(2), 497-505. doi:10.1021/ja00028a015

MEREDITH, C., QUELCH, G. E., & SCHAEFER, H. F. (1992). INVESTIGATION OF XNO AND XON (WHERE X = CL OR BR) AND THEIR PROTONATED ISOMERS. JOURNAL OF CHEMICAL PHYSICS, 96(1), 480-488. doi:10.1063/1.462484

HORNER, D. A., ALLEN, W. D., CSASZAR, A. G., & SCHAEFER, H. F. (1991). THE SODIUM SUPEROXIDE RADICAL - X2A2 AND A2B2 POTENTIAL-ENERGY SURFACES. CHEMICAL PHYSICS LETTERS, 186(4-5), 346-355. doi:10.1016/0009-2614(91)90190-K

BURTON, N. A., YAMAGUCHI, Y., ALBERTS, I. L., & SCHAEFER, H. F. (1991). INTERPRETATION OF EXCITED-STATE HARTREE-FOCK ANALYTIC DERIVATIVE ANOMALIES FOR NO2 AND HCO2 USING THE MOLECULAR-ORBITAL HESSIAN. JOURNAL OF CHEMICAL PHYSICS, 95(10), 7466-7478. doi:10.1063/1.461372

DUKE, B. J., HAMILTON, T. P., & SCHAEFER, H. F. (1991). CHLOROGALLANES (GACLH2, GACL2H, AND GACL3) AND THEIR DIMER ISOMERS. INORGANIC CHEMISTRY, 30(22), 4225-4229. doi:10.1021/ic00022a025

YAMAGUCHI, Y., SCHAEFER, H. F., & BALDWIN, J. E. (1991). REAPPRAISAL OF THE DISROTATORY TRANSITION-STATE FOR THE RING-OPENING OF CYCLOPROPANE. CHEMICAL PHYSICS LETTERS, 185(1-2), 143-150. doi:10.1016/0009-2614(91)80155-Q

GREV, R. S., JANSSEN, C. L., & SCHAEFER, H. F. (1991). CONCERNING ZERO-POINT VIBRATIONAL-ENERGY CORRECTIONS TO ELECTRONIC ENERGIES. JOURNAL OF CHEMICAL PHYSICS, 95(7), 5128-5132. doi:10.1063/1.461680

XIE, Y. M., SCHAEFER, H. F., & THRASHER, J. S. (1991). THE CONJUNCTION OF AROMATICITY AND HYPERVALENCY - THE C5H5SF3 MOLECULE 1,1,1-TRIFLUOROTHIABENZENE. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 80, 247-267. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1991GK08700016&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

HAMILTON, T. P., & SCHAEFER, H. F. (1991). DO THE VINYL ISOMERS OF C2H2CL+ AND C2H2BR+ EXIST. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 113(19), 7147-7151. doi:10.1021/ja00019a010

SU, Q. J., XIE, Y. M., & SCHAEFER, H. F. (1991). THE DESCRIPTION OF ELEMENTARY ORGANOALUMINUM FRAGMENTS - ALCHX (X=1,2,3). JOURNAL OF CHEMICAL PHYSICS, 95(3), 1834-1837. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1991GA10600041&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

MARSDEN, C. J., SMITH, B. J., POPLE, J. A., SCHAEFER, H. F., & RADOM, L. (1991). CHARACTERIZATION OF THE BIFURCATED STRUCTURE OF THE WATER DIMER. JOURNAL OF CHEMICAL PHYSICS, 95(3), 1825-1828. doi:10.1063/1.461030

JIN, S. Q., COLEGROVE, B. T., & SCHAEFER, H. F. (1991). MULTIPLE BONDING IN PERFLUORODIPHOSPHENE (FPPF) AND PERFLUORODIPHOSPHINYLIDENE (PPF2). INORGANIC CHEMISTRY, 30(15), 2969-2977. doi:10.1021/ic00015a006

GREV, R. S., SCHAEFER, H. F., & GASPAR, P. P. (1991). IN SEARCH OF TRIPLET SILYLENES. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 113(15), 5638-5643. doi:10.1021/ja00015a017

VANDERWOERD, M. J., LAMMERTSMA, K., DUKE, B. J., & SCHAEFER, H. F. (1991). SIMPLE MIXED HYDRIDES OF BORON, ALUMINUM, AND GALLIUM - ALBH6, ALGAH6, AND BGAH6. JOURNAL OF CHEMICAL PHYSICS, 95(2), 1160-1167. doi:10.1063/1.461146

SEIDL, E. T., & SCHAEFER, H. F. (1991). THEORETICAL INVESTIGATION OF THE DIMERIZATION OF KETENE - DOES THE 2S + 2A CYCLOADDITION REACTION EXIST. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 113(14), 5195-5200. doi:10.1021/ja00014a008

FOWLER, J. E., ALBERTS, I. L., & SCHAEFER, H. F. (1991). MECHANISTIC STUDY OF THE ELECTROCYCLIC RING-OPENING REACTION OF THIIRANE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 113(13), 4768-4776. doi:10.1021/ja00013a009

SHEN, M. Z., XIE, Y. M., YAMAGUCHI, Y. K., & SCHAEFER, H. F. (1991). THE SILYL ANION (SIH3-) - CUBIC QUARTIC FORCE-FIELD AND ANHARMONIC CONTRIBUTIONS TO THE FUNDAMENTAL VIBRATIONAL FREQUENCIES. JOURNAL OF CHEMICAL PHYSICS, 94(12), 8112-8121. doi:10.1063/1.460094

DAVY, R. D., XIE, Y. M., & SCHAEFER, H. F. (1991). PHOSPHORYL NITRIDE ISOMERIC DIMERS, TRIMERS, AND TETRAMERS - (NPO)X(X = 2-4). JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 113(11), 4136-4138. doi:10.1021/ja00011a012

DAVY, R. D., XIE, Y. M., & SCHAEFER, H. F. (1991). STABILIZATION OF 3-MEMBERED RINGS BY PROTONATION - THE CYCLIC GLOBAL MINIMUM OF HP2O+, THE PROTONATED PHOSPHORUS ANALOG OF NITROUS-OXIDE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 113(10), 3697-3701. doi:10.1021/ja00010a010

XIE, Y. M., & SCHAEFER, H. F. (1991). HEXALITHIOBENZENE - A D6H-EQUILIBRIUM GEOMETRY WITH 6 LITHIUM ATOMS IN BRIDGING POSITIONS. CHEMICAL PHYSICS LETTERS, 179(5-6), 563-567. doi:10.1016/0009-2614(91)87104-J

SEIDL, E. T., & SCHAEFER, H. F. (1991). A NEW CONFIGURATION OF 12-CROWN-4. JOURNAL OF PHYSICAL CHEMISTRY, 95(9), 3589-3590. doi:10.1021/j100162a029

HAMILTON, T. P., & SCHAEFER, H. F. (1991). THE PROTOTYPICAL ZINC CARBENE AND ZINC CARBYNE MOLECULES ZNCH2 AND HZNCH - TRIPLET ELECTRONIC GROUND-STATES. JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, (9), 621-622. doi:10.1039/c39910000621

KIM, S. J., HAMILTON, T. P., & SCHAEFER, H. F. (1991). WHAT IS THE PREDOMINANT INTERMEDIATE IN THE PHOTOLYSIS OF PHENYL AZIDE - PHENYLNITRENE, AZEPINE OR THE CYANOCYCLOPENTADIENYL RADICAL. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 201, 173-PHYS. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1991FG89400678&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

COLLINS, C. L., MORIHASHI, K., YAMAGUCHI, Y., & SCHAEFER, H. F. (1991). VIBRATIONAL FREQUENCY-ANALYSIS FOR THE HYDROGEN-FLUORIDE DIMER WITH CONFIGURATION-INTERACTION AND COUPLED CLUSTER-METHODS. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 201, 145-PHYS. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1991FG89400650&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

MORIHASHI, K., & SCHAEFER, H. F. (1991). TRANSITION STRUCTURE FOR THE ELECTROCYCLIZATION OF CYCLOBUTENE TO BUTADIENE. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 201, 190-PHYS. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1991FG89400695&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

YAMAGUCHI, Y., & SCHAEFER, H. F. (1991). THE INVERSION BARRIERS OF FORMALDEHYDE IN THE APPROXIMATELY-A 1A2 AND APPROXIMATELY-A 3A2 ELECTRONIC STATES. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 201, 233-PHYS. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1991FG89400738&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

COLEGROVE, B. T., & SCHAEFER, H. F. (1991). SUBSTITUENT EFFECTS IN DISILYNES. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 201, 104-PHYS. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1991FG89400609&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

HAMILTON, T. P., & SCHAEFER, H. F. (1991). ON THE NATURE OF THE PHOSPHORUS-CARBON BOND IN METHYLENEPHOSPHONIUM IONS. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 201, 166-PHYS. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1991FG89400671&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

MEREDITH, C., QUELCH, G. E., & SCHAEFER, H. F. (1991). INVESTIGATION OF THE PREFERRED SITE FOR PROTONATION OF NITROSYL FLUORIDE, CHLORIDE AND BROMIDE AND THEIR HYPOHALITE ISOMERS. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 201, 186-PHYS. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1991FG89400691&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

QUELCH, G. E., GALLO, M. M., & SCHAEFER, H. F. (1991). ELUCIDATION OF THE REACTION-MECHANISM OF ETHANE COMBUSTION VIA ABINITIO THEORETICAL METHODS. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 201, 200-PHYS. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1991FG89400705&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

SHEN, M. Z., XIE, Y. M., YAMAGUCHI, Y., & SCHAEFER, H. F. (1991). ANHARMONIC VIBRATIONAL FREQUENCIES OF THE SILYL ANION (SIH-3C3V) BY ABINITIO THEORETICAL METHODS. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 201, 211-PHYS. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1991FG89400716&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

HAMILTON, T. P., & SCHAEFER, H. F. (1991). AN INVESTIGATION OF MOLECULAR-IONS DERIVED FROM TETRAPHOSPHORUS (P4). ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 201, 9-PHYS. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1991FG89400514&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

VACEK, G., COLEGROVE, B. T., & SCHAEFER, H. F. (1991). THE INFRARED-SPECTRUM OF SILACYCLOPROPENYLIDENE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 113(8), 3192-3193. doi:10.1021/ja00008a069

DUKE, B. J., LIANG, C. X., & SCHAEFER, H. F. (1991). PROPERTIES OF SMALL GROUP-IIIA HYDRIDES INCLUDING THE CYCLIC AND PENTACOORDINATE STRUCTURES OF TRIALANE (AL3H9) AND TRIGALLANE (GA3H9) - CAN DIALANE BE ISOLATED. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 113(8), 2884-2890. doi:10.1021/ja00008a015

JANSSEN, C. L., & SCHAEFER, H. F. (1991). THE AUTOMATED SOLUTION OF 2ND QUANTIZATION EQUATIONS WITH APPLICATIONS TO THE COUPLED CLUSTER APPROACH. THEORETICA CHIMICA ACTA, 79(1), 1-42. doi:10.1007/BF01113327

LIANG, C. X., XIE, Y. M., SCHAEFER, H. F., KIM, K. S., & KIM, H. S. (1991). VIBRATIONAL-SPECTRA OF BUTATRIENE (C4H4) AND PENTATETRAENE (C5H4) - IS PENTATETRAENE BENT. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 113(7), 2452-2459. doi:10.1021/ja00007a016

SHEN, M. Z., XIE, Y. M., SCHAEFER, H. F., & DEAKYNE, C. A. (1991). THE H2O2-NO2- AND H2NO4- ISOMERS OF THE NITRATE ANION WATER COMPLEX. CHEMICAL PHYSICS, 151(2), 187-197. doi:10.1016/0301-0104(91)80100-V

SEIDL, E. T., & SCHAEFER, H. F. (1991). FACE-FUSED DICUBANE (C12H8) AND ITS DICUBENE ISOMER - ACHIEVABLE SYNTHETIC TARGETS. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 113(6), 1915-1917. doi:10.1021/ja00006a008

DAVY, R. D., & SCHAEFER, H. F. (1991). DINITROGEN SULFIDE (N2S) AND ITS PROTONATED ISOMERS. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 113(6), 1917-1922. doi:10.1021/ja00006a009

VACEK, G., COLEGROVE, B. T., & SCHAEFER, H. F. (1991). DOES OXIRENE EXIST - A THEORETICAL INQUIRY INVOLVING THE COUPLED-CLUSTER METHOD. CHEMICAL PHYSICS LETTERS, 177(4-5), 468-470. doi:10.1016/0009-2614(91)85085-B

SCHEINER, A. C., & SCHAEFER, H. F. (1991). BENZYME - HIGHER-LEVEL THEORETICAL EVIDENCE FOR THE WEAK TRIPLE BOND. CHEMICAL PHYSICS LETTERS, 177(4-5), 471-476. doi:10.1016/0009-2614(91)85086-C

COLEGROVE, B. T., & SCHAEFER, H. F. (1991). TRANS-DIMETHYLDISILYNE (SI2(CH3)2) - AN ACHIEVABLE SYNTHETIC TARGET. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 113(5), 1557-1561. doi:10.1021/ja00005a016

MEREDITH, C., QUELCH, G. E., & SCHAEFER, H. F. (1991). OPEN-CHAIN AND CYCLIC PROTONATED OZONE - THE GROUND-STATE POTENTIAL-ENERGY HYPERSURFACE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 113(4), 1186-1193. doi:10.1021/ja00004a019

KIM, S. J., HAMILTON, T. P., & SCHAEFER, H. F. (1991). STRUCTURE AND ENERGETICS OF THE LOWEST 1A1 AND 1B1 STATES OF DICHLOROCARBENE. JOURNAL OF CHEMICAL PHYSICS, 94(3), 2063-2067. doi:10.1063/1.459928

HAMILTON, T. P., & SCHAEFER, H. F. (1991). NEW VARIATIONS IN 2-ELECTRON INTEGRAL EVALUATION IN THE CONTEXT OF DIRECT SCF PROCEDURES. CHEMICAL PHYSICS, 150(2), 163-171. doi:10.1016/0301-0104(91)80126-3

KIM, K. S., KIM, H. S., JANG, J. H., KIM, H. S., MHIN, B. J., XIE, Y. M., & SCHAEFER, H. F. (1991). HYDROGEN-BONDING BETWEEN THE WATER MOLECULE AND THE HYDROXYL RADICAL (H2O.OH) - THE 2A'' AND 2A' MINIMA. JOURNAL OF CHEMICAL PHYSICS, 94(3), 2057-2062. doi:10.1063/1.459927

BURTON, N. A., QUELCH, G. E., GALLO, M. M., & SCHAEFER, H. F. (1991). CYCLOPENTADIENYLIDENECARBENE - A STABLE ISOMER OF ORTHO-BENZYNE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 113(3), 764-769. doi:10.1021/ja00003a006

THOMAS, J. R., QUELCH, G. E., & SCHAEFER, H. F. (1991). THE UNKNOWN UNSUBSTITUTED TETRAZINES - 1,2,3,4-TETRAZINE AND 1,2,3,5-TETRAZINE. JOURNAL OF ORGANIC CHEMISTRY, 56(2), 539-543. doi:10.1021/jo00002a012

YAMAGUCHI, Y., ALBERTS, I. L., XIE, Y. M., & SCHAEFER, H. F. (1991). THE ELECTRONIC-SPECTRUM OF NS2 - LOW-LYING QUARTET STATES. JOURNAL OF CHEMICAL PHYSICS, 94(2), 1277-1287. doi:10.1063/1.460037

MEREDITH, C., DAVY, R. D., QUELCH, G. E., & SCHAEFER, H. F. (1991). PEROXY AND CYCLIC ISOMERS OF NO2 AND NO2-. JOURNAL OF CHEMICAL PHYSICS, 94(2), 1317-1326. doi:10.1063/1.459989

DUKE, B. J., & SCHAEFER, H. F. (1991). ARACHNO-2-GALLATETRABORANE(10), H2GAB3H8 - AN ABINITIO MOLECULAR QUANTUM-MECHANICAL STUDY. JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, (2), 123-124. doi:10.1039/c39910000123

GREV, R. S., SCHAEFER, H. F., & BAINES, K. M. (1990). GERMASILENE (H2GE=SIH2) AND ITS ISOMERS SILYLGERMYLENE AND GERMYLSILYLENE - BOND-DISSOCIATION ENERGIES, PI-BOND ENERGIES, AND PREDICTIONS OF ISOMERIC STABILITY. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 112(26), 9458-9467. doi:10.1021/ja00182a003

YATES, B. F., YAMAGUCHI, Y., & SCHAEFER, H. F. (1990). THE DISSOCIATION MECHANISM OF TRIPLET FORMALDEHYDE. JOURNAL OF CHEMICAL PHYSICS, 93(12), 8798-8807. doi:10.1063/1.459217

LIANG, C. X., & SCHAEFER, H. F. (1990). CARBON CLUSTERS - THE STRUCTURE OF C-10 STUDIED WITH CONFIGURATION-INTERACTION METHODS. JOURNAL OF CHEMICAL PHYSICS, 93(12), 8844-8849. doi:10.1063/1.459223

SHEN, M. Z., XIE, Y. M., & SCHAEFER, H. F. (1990). THE SILYL ANION (SIH3-) - HARMONIC VIBRATIONAL FREQUENCIES AND INFRARED INTENSITIES PREDICTED AT THE SCF-LEVEL, CISD-LEVEL, AND CCSD-LEVEL OF THEORY WITH SUBSTANTIAL BASIS-SETS. JOURNAL OF CHEMICAL PHYSICS, 93(11), 8098-8104. doi:10.1063/1.459340

BLAHOUS, C. P., YATES, B. F., XIE, Y. M., & SCHAEFER, H. F. (1990). SYMMETRY-BREAKING IN THE NO2 SIGMA-RADICAL - CONSTRUCTION OF THE 2A1-STATE AND 2B2-STATE WITH CS SYMMETRY COMPLETE ACTIVE SPACE SELF-CONSISTENT-FIELD WAVE-FUNCTIONS. JOURNAL OF CHEMICAL PHYSICS, 93(11), 8105-8109. doi:10.1063/1.459712

GALLO, M. M., HAMILTON, T. P., & SCHAEFER, H. F. (1990). VINYLIDENE - THE FINAL CHAPTER. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 112(24), 8714-8719. doi:10.1021/ja00180a011

QUELCH, G. E., SCHAEFER, H. F., & MARSDEN, C. J. (1990). RESOLUTION OF A LONG-STANDING PROBLEM IN ELEMENTAL SULFUR CHEMISTRY - A THEORETICAL-STUDY OF TETRASULFUR. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 112(24), 8719-8733. doi:10.1021/ja00180a012

SCUSERIA, G. E., & SCHAEFER, H. F. (1990). DIATOMIC CHROMIUM (CR-2) - APPLICATION OF THE COUPLED CLUSTER METHOD INCLUDING ALL SINGLE AND DOUBLE EXCITATION (CCSD). CHEMICAL PHYSICS LETTERS, 174(5), 501-503. doi:10.1016/S0009-2614(90)87186-U

COLEGROVE, B. T., & SCHAEFER, H. F. (1990). PROTONATED DISILYNE, SI2H3+ - MOLECULAR-STRUCTURES, VIBRATIONAL FREQUENCIES, AND INFRARED INTENSITIES. JOURNAL OF CHEMICAL PHYSICS, 93(10), 7230-7242. doi:10.1063/1.459446

HAMILTON, T. P., & SCHAEFER, H. F. (1990). STRUCTURE AND ENERGETICS OF C2H4BR+ - ETHYLENEBROMONIUM ION VS BROMOETHYL CATIONS. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 112(23), 8260-8265. doi:10.1021/ja00179a006

YAMAGUCHI, Y., ALBERTS, I. L., GODDARD, J. D., & SCHAEFER, H. F. (1990). USE OF THE MOLECULAR-ORBITAL HESSIAN FOR SELF-CONSISTENT-FIELD (SCF) WAVE-FUNCTIONS. CHEMICAL PHYSICS, 147(2-3), 309-326. doi:10.1016/0301-0104(90)85046-Y

ALLEN, T. L., SCHEINER, A. C., & SCHAEFER, H. F. (1990). THEORETICAL-STUDIES OF DIPHOSPHENE AND DIPHOSPHINYLIDENE .2. SOME UNUSUAL FEATURES OF THE RADICAL CATIONS AND ANIONS. JOURNAL OF PHYSICAL CHEMISTRY, 94(20), 7780-7784. doi:10.1021/j100383a008

YAMAGUCHI, Y., XIE, Y. M., ALBERTS, I. L., GREV, R. S., & SCHAEFER, H. F. (1990). THE ELECTRONIC-SPECTRA OF SNS - LOW-LYING DOUBLET STATES. JOURNAL OF CHEMICAL PHYSICS, 93(7), 5053-5061. doi:10.1063/1.458643

ALBERTS, I. L., GREV, R. S., & SCHAEFER, H. F. (1990). GEOMETRICAL STRUCTURES AND VIBRATIONAL FREQUENCIES OF THE ENERGETICALLY LOW-LYING ISOMERS OF SIC3. JOURNAL OF CHEMICAL PHYSICS, 93(7), 5046-5052. doi:10.1063/1.458642

GODDARD, J. D., & SCHAEFER, H. F. (1990). FORMYL FLUORIDE PHOTODISSOCIATION - POTENTIAL-ENERGY SURFACE-FEATURES OF SINGLET HFCO. JOURNAL OF CHEMICAL PHYSICS, 93(7), 4907-4915. doi:10.1063/1.458679

SHEN, M. Z., XIE, Y. M., SCHAEFER, H. F., & DEAKYNE, C. A. (1990). HYDROGEN-BONDING BETWEEN THE NITRATE ANION (CONVENTIONAL AND PEROXY FORMS) AND THE WATER MOLECULE. JOURNAL OF CHEMICAL PHYSICS, 93(5), 3379-3388. doi:10.1063/1.459692

ALLEN, W. D., YAMAGUCHI, Y., CSASZAR, A. G., CLABO, D. A., REMINGTON, R. B., & SCHAEFER, H. F. (1990). A SYSTEMATIC STUDY OF MOLECULAR VIBRATIONAL ANHARMONICITY AND VIBRATION-ROTATION INTERACTION BY SELF-CONSISTENT-FIELD HIGHER-DERIVATIVE METHODS - LINEAR POLYATOMIC-MOLECULES. CHEMICAL PHYSICS, 145(3), 427-466. doi:10.1016/0301-0104(90)87051-C

COLLINS, C. L., DAVY, R. D., & SCHAEFER, H. F. (1990). CYCLOPENTADIENYLIDENE IN INTERSTELLAR SPACE. CHEMICAL PHYSICS LETTERS, 171(4), 259-264. doi:10.1016/0009-2614(90)85361-F

XIE, Y. M., & SCHAEFER, H. F. (1990). THE SILAFORMYL RADICAL HSIO AND ITS SIOH ISOMER. JOURNAL OF CHEMICAL PHYSICS, 93(2), 1196-1199. doi:10.1063/1.459183

MEREDITH, C., DAVY, R. D., & SCHAEFER, H. F. (1990). 7 ISOMERS OF PROTONATED NITROSYL FLUORIDE. JOURNAL OF CHEMICAL PHYSICS, 93(2), 1215-1220. doi:10.1063/1.459186

COLEGROVE, B. T., & SCHAEFER, H. F. (1990). DISILYNE (SI2H2) REVISITED. In JOURNAL OF PHYSICAL CHEMISTRY Vol. 94 (pp. 5593-5602). doi:10.1021/j100377a036

SCUSERIA, G. E., & SCHAEFER, H. F. (1990). CONCERTED UNIMOLECULAR TRIPLE DISSOCIATION OF S-TETRAZINE - TRANSITION-STATE STRUCTURAL OPTIMIZATIONS USING CONFIGURATION-INTERACTION AND COUPLED CLUSTER-METHODS. In JOURNAL OF PHYSICAL CHEMISTRY Vol. 94 (pp. 5552-5554). doi:10.1021/j100377a027

HANDY, N. C., & SCHAEFER, H. F. (1990). 40 YEARS OF QUANTUM-CHEMISTRY - AN INTERNATIONAL-CONFERENCE IN HONOR OF POPLE,JOHN,A. - INTRODUCTORY-REMARKS. JOURNAL OF PHYSICAL CHEMISTRY, 94(14), 5417-5419. doi:10.1021/j100377a600

JIN, S. Q., XIE, Y. M., & SCHAEFER, H. F. (1990). THE CHARACTERIZATION OF SIMPLE ORGANOALUMINUM FRAGMENTS - ALCH, ALCH2, AND ALCH3. CHEMICAL PHYSICS LETTERS, 170(2-3), 301-305. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1990DQ15900029&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

XIE, Y. M., & SCHAEFER, H. F. (1990). ALUMINIRENE (HALC2H2) AND ALUMINIRANE (HALC2H4) - ALUMINUM-SUBSTITUTED COUNTERPARTS OF CYCLOPROPENE AND CYCLOPROPANE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 112(14), 5393-5400. doi:10.1021/ja00170a001

GALLO, M. M., & SCHAEFER, H. F. (1990). THE INFRARED-SPECTRUM OF DIFLUOROVINYLIDENE, F2C=C. JOURNAL OF CHEMICAL PHYSICS, 93(1), 865-866. doi:10.1063/1.459460

LIANG, C. X., & SCHAEFER, H. F. (1990). ELECTRONIC-STRUCTURES OF LINEAR-C4, LINEAR-C6, LINEAR-C8, AND LINEAR-C10 CARBON CLUSTERS AND A SYMMETRY-BREAKING PHENOMENON. CHEMICAL PHYSICS LETTERS, 169(1-2), 150-160. doi:10.1016/0009-2614(90)85180-K

ALLEN, T. L., SCHEINER, A. C., & SCHAEFER, H. F. (1990). THEORETICAL-STUDIES OF BORYLPHOSPHINE, ITS CONJUGATE BASE, AND THE LITHIUM SALT OF ITS CONJUGATE BASE - THE USE OF ORBITAL KINETIC ENERGIES TO DETERMINE THE ORIGIN OF THE DRIVING FORCE FOR CHANGES IN MOLECULAR-GEOMETRY. INORGANIC CHEMISTRY, 29(10), 1930-1936. doi:10.1021/ic00335a033

DUNN, K. M., SCUSERIA, G. E., & SCHAEFER, H. F. (1990). THE INFRARED-SPECTRUM OF CYCLOTETRAOXYGEN, O-4 - A THEORETICAL INVESTIGATION EMPLOYING THE SINGLE AND DOUBLE EXCITATION COUPLED CLUSTER METHOD. JOURNAL OF CHEMICAL PHYSICS, 92(10), 6077-6080. doi:10.1063/1.458380

XIE, Y. M., & SCHAEFER, H. F. (1990). BOND DISTANCE INVERSION IN THE EQUILIBRIUM GEOMETRY OF THE COUPLED TRICYCLO[3.1.0.02,6]HEXYL MOLECULE C12H14 - A PUZZLING PROBLEM IN MOLECULAR-STRUCTURE. CHEMICAL PHYSICS LETTERS, 168(3-4), 249-252. doi:10.1016/0009-2614(90)85605-C

GREV, R. S., ALBERTS, I. L., & SCHAEFER, H. F. (1990). C3+ IS BENT. JOURNAL OF PHYSICAL CHEMISTRY, 94(9), 3379-3381. doi:10.1021/j100372a007

DAVY, R. D., & SCHAEFER, H. F. (1990). THE STRUCTURES AND VIBRATIONAL FREQUENCIES OF THE NNO ANALOGS NPO AND PNO AND THEIR PROTONATED FORMS. JOURNAL OF CHEMICAL PHYSICS, 92(9), 5417-5421. doi:10.1063/1.458519

KOCH, H., JENSEN, H. J. A., JORGENSEN, P., HELGAKER, T., SCUSERIA, G. E., & SCHAEFER, H. F. (1990). COUPLED CLUSTER ENERGY DERIVATIVES - ANALYTIC HESSIAN FOR THE CLOSED-SHELL COUPLED CLUSTER SINGLES AND DOUBLES WAVE-FUNCTION - THEORY AND APPLICATIONS. JOURNAL OF CHEMICAL PHYSICS, 92(8), 4924-4940. doi:10.1063/1.457710

BREIDUNG, J., SCHNEIDER, W., THIEL, W., & SCHAEFER, H. F. (1990). THE ANHARMONIC-FORCE FIELDS OF PH3, PHF2, PF3, PH5, AND H3PO. JOURNAL OF MOLECULAR SPECTROSCOPY, 140(2), 226-236. doi:10.1016/0022-2852(90)90136-E

YAMAGUCHI, Y., XIE, Y. M., GREV, R. S., & SCHAEFER, H. F. (1990). WHAT IS THE LOWEST ENERGY STRUCTURE OF THE NS2 MOLECULE. JOURNAL OF CHEMICAL PHYSICS, 92(6), 3683-3687. doi:10.1063/1.457825

LIANG, C., HAMILTON, T. P., & SCHAEFER, H. F. (1990). CLASSICAL AND NONCLASSICAL FORMS OF THE VINYL CATION - A COUPLED CLUSTER STUDY. JOURNAL OF CHEMICAL PHYSICS, 92(6), 3653-3658. doi:10.1063/1.457821

HAMILTON, T. P., & SCHAEFER, H. F. (1990). THE TRIPHOSPHORUS ANION (P3-) - A NEAR DEGENERACY BETWEEN EQUILATERAL TRIPLET AND LINEAR SINGLET ELECTRONIC STATES. CHEMICAL PHYSICS LETTERS, 166(3), 303-306. doi:10.1016/0009-2614(90)80033-A

SEIDL, E. T., & SCHAEFER, H. F. (1990). DIKETENE AND ITS CYCLIC C4H4O2 ISOMERS 1,3-CYCLOBUTANEDIONE AND 2,4-DIMETHYLENE-1,3-DIOXETANE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 112(4), 1493-1499. doi:10.1021/ja00160a030

KIM, K. S., JANG, J. H., KIM, S. W., MHIN, B. J., & SCHAEFER, H. F. (1990). POTENTIAL NEW HIGH-ENERGY DENSITY MATERIALS - CYCLOOCTAOXYGEN-O-8, INCLUDING COMPARISONS WITH THE WELL-KNOWN CYCLO-S-8 MOLECULE. JOURNAL OF CHEMICAL PHYSICS, 92(3), 1887-1892. doi:10.1063/1.458070

XIE, Y. M., YATES, B. F., & SCHAEFER, H. F. (1990). THE WEALTH OF ENERGETICALLY LOW-LYING ISOMERS FOR VERY SIMPLE ORGANOMETALLIC SYSTEMS - THE ALUMINUM ACETYLENE (ALC2H2) SYSTEM. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 112(2), 517-523. doi:10.1021/ja00158a007

BLAHOUS, C. P., XIE, Y. M., & SCHAEFER, H. F. (1990). THE INFRARED-SPECTRUM OF TRIMETHYLENEMETHANE - PREDICTIONS OF INPLANE VIBRATIONAL FREQUENCIES FROM CORRELATED WAVE-FUNCTIONS. JOURNAL OF CHEMICAL PHYSICS, 92(2), 1174-1179. doi:10.1063/1.458179

ALBERTS, I. L., & SCHAEFER, H. F. (1990). THE BORON-CARBON TRIPLE BOND (-B=C-) - SOME THEORETICAL PREDICTIONS. CHEMICAL PHYSICS LETTERS, 165(2-3), 250-256. doi:10.1016/0009-2614(90)85438-I

GREV, R. S., DELEEUW, B. J., & SCHAEFER, H. F. (1990). GERMANIUM-GERMANIUM MULTIPLE BONDS - THE SINGLET ELECTRONIC GROUND-STATE OF GE2H2. CHEMICAL PHYSICS LETTERS, 165(2-3), 257-264. doi:10.1016/0009-2614(90)85439-J

ALLINGER, N. L., GREV, R. S., YATES, B. F., & SCHAEFER, H. F. (1990). THE SYN ROTATIONAL BARRIER IN BUTANE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 112(1), 114-118. doi:10.1021/ja00157a018

SCUSERIA, G. E., HAMILTON, T. P., & SCHAEFER, H. F. (1990). AN ASSESSMENT FOR THE FULL COUPLED CLUSTER METHOD INCLUDING ALL SINGLE, DOUBLE, AND TRIPLE EXCITATIONS - THE DIATOMIC-MOLECULES LIH, LI-2, BH, LIF, C-2, BEO, CN+, BF, NO+, AND F2. JOURNAL OF CHEMICAL PHYSICS, 92(1), 568-573. doi:10.1063/1.458407

QUELCH, G. E., XIE, Y. M., YATES, B. F., YAMAGUCHI, Y., & SCHAEFER, H. F. (1989). THE HO2+ ION A COMPARISON OF THEORETICAL METHODS FOR THE PREDICTION OF ANHARMONIC VIBRATIONAL FREQUENCIES. MOLECULAR PHYSICS, 68(5), 1095-1109. doi:10.1080/00268978900102761

GREV, R. S., & SCHAEFER, H. F. (1989). 6-311G IS NOT OF VALENCE TRIPLE-ZETA QUALITY. JOURNAL OF CHEMICAL PHYSICS, 91(11), 7305-7306. doi:10.1063/1.457301

HAMILTON, T. P., & SCHAEFER, H. F. (1989). VINYLIDENE RADICAL CATION - A SIZABLE BARRIER TO UNIMOLECULAR REARRANGEMENT TO THE ACETYLENE RADICAL CATION. JOURNAL OF PHYSICAL CHEMISTRY, 93(22), 7560-7562. doi:10.1021/j100359a010

DAVY, R. D., & SCHAEFER, H. F. (1989). IS THERE AN ABSENCE OF THREEFOLD SYMMETRY AT THE EQUILIBRIUM GEOMETRY OF THE GROUND ELECTRONIC STATE FOR NO3. JOURNAL OF CHEMICAL PHYSICS, 91(7), 4410-4411. doi:10.1063/1.456769

QUELCH, G. E., GREV, R. S., & SCHAEFER, H. F. (1989). CONCERNING THE INTERACTION OF ATOMIC SILVER WITH A SILICON MONOXIDE LIGAND. JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, (19), 1498-1499. doi:10.1039/c39890001498

BLAHOUS, C. P., & SCHAEFER, H. F. (1989). (NH)6 THE AMINO-ANALOG OF CYCLOHEXANE - A LABORATORY FOR THE UNDERSTANDING OF LONE-PAIR EFFECTS ON MOLECULAR-GEOMETRY. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 59, 591-610. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1989CB11700042&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

XIE, Y. M., & SCHAEFER, H. F. (1989). THE BITETRAHEDRAL MOLECULE C8H6 - THE SHORTEST POSSIBLE C-C BOND DISTANCE FOR A SATURATED-HYDROCARBON. CHEMICAL PHYSICS LETTERS, 161(6), 516-518. doi:10.1016/0009-2614(89)87031-9

SCUSERIA, G. E., & SCHAEFER, H. F. (1989). THE UNIMOLECULAR TRIPLE DISSOCIATION OF GLYOXAL - TRANSITION-STATE STRUCTURES OPTIMIZED BY CONFIGURATION-INTERACTION AND COUPLED CLUSTER-METHODS. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 111(20), 7761-7765. doi:10.1021/ja00202a016

KIM, K. S., KIM, H. S., KIM, S. W., JANG, J. H., & SCHAEFER, H. F. (1989). CYCLO-DODECAOXYGEN, O-12 - COMPARISON WITH THE EXPERIMENTALLY CHARACTERIZED S12 MOLECULE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 111(20), 7746-7749. doi:10.1021/ja00202a013

ALBERTS, I. L., & SCHAEFER, H. F. (1989). THE 2ND STABLE CONFORMER OF 1,3-BUTADIENE - GEOMETRY OPTIMIZATIONS WITH CONFIGURATION-INTERACTION AND COUPLED CLUSTER-METHODS. CHEMICAL PHYSICS LETTERS, 161(4-5), 375-382. doi:10.1016/0009-2614(89)85101-2

GREV, R. S., & SCHAEFER, H. F. (1989). WHY METALLOID-SUBSTITUTED UNSATURATED-COMPOUNDS ARE COLORED. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 111(16), 6137-6139. doi:10.1021/ja00198a023

XIE, Y. M., YATES, B. F., YAMAGUCHI, Y., & SCHAEFER, H. F. (1989). PI-BONDED COMPLEX BETWEEN ALUMINUM AND ETHYLENE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 111(16), 6163-6167. doi:10.1021/ja00198a028

XIE, Y. M., DAVY, R. D., YATES, B. F., BLAHOUS, C. P., YAMAGUCHI, Y., & SCHAEFER, H. F. (1989). NO2 RADICAL SPECTROSCOPY - VIBRATIONAL FREQUENCIES, DIPOLE-MOMENT, AND THE ENERGY DIFFERENCE BETWEEN THE BENT AND LINEAR STATIONARY-POINTS ON THE GROUND-STATE POTENTIAL SURFACE. CHEMICAL PHYSICS, 135(2), 179-186. doi:10.1016/0301-0104(89)87017-X

GREV, R. S., & SCHAEFER, H. F. (1989). REASSIGNMENT OF THE STRUCTURE OF SI(CO)2 BASED ON THEORETICALLY PREDICTED IR-SPECTRA. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 111(15), 5687-5691. doi:10.1021/ja00197a028

LIANG, C. X., DAVY, R. D., & SCHAEFER, H. F. (1989). INFRARED-SPECTRA OF THE UNKNOWN DIALANE (AL2H6) AND RECENTLY OBSERVED DIGALLANE (GA2H6) MOLECULES. CHEMICAL PHYSICS LETTERS, 159(4), 393-398. doi:10.1016/0009-2614(89)87506-2

XIE, Y. M., SCUSERIA, G. E., YATES, B. F., YAMAGUCHI, Y., & SCHAEFER, H. F. (1989). METHYLNITRENE - THEORETICAL PREDICTIONS OF ITS MOLECULAR-STRUCTURE AND COMPARISON WITH THE CONVENTIONAL C-N SINGLE BOND IN METHYLAMINE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 111(14), 5181-5185. doi:10.1021/ja00196a026

HAMILTON, T. P., & SCHAEFER, H. F. (1989). THE REACTION OF METHANE WITH MOLECULAR-OXYGEN - A SEMIQUANTITATIVE ESTIMATE OF THE ACTIVATION-ENERGY. JOURNAL OF CHEMICAL PHYSICS, 90(11), 6391-6394. doi:10.1063/1.456304

SCUSERIA, G. E., LEE, T. J., SCHEINER, A. C., & SCHAEFER, H. F. (1989). ORDERING OF THE O-O STRETCHING VIBRATIONAL FREQUENCIES IN OZONE. JOURNAL OF CHEMICAL PHYSICS, 90(10), 5635-5637. doi:10.1063/1.456417

DEKOCK, R. L., YATES, B. F., & SCHAEFER, H. F. (1989). ELECTRONIC-STRUCTURE OF THE 3-SIGMA-STATES OF SIOSI AND SISIO. INORGANIC CHEMISTRY, 28(9), 1680-1684. doi:10.1021/ic00308a017

ALLEN, W. D., HORNER, D. A., DEKOCK, R. L., REMINGTON, R. B., & SCHAEFER, H. F. (1989). THE LITHIUM SUPEROXIDE RADICAL - SYMMETRY-BREAKING PHENOMENA AND POTENTIAL-ENERGY SURFACES. CHEMICAL PHYSICS, 133(1), 11-45. doi:10.1016/0301-0104(89)80097-7

SCHEINER, A. C., SCHAEFER, H. F., & LIU, B. (1989). THE X-APPROXIMATE-1A1 AND A-APPROXIMATE-3B2 STATES OF ORTHO-BENZYNE - A THEORETICAL CHARACTERIZATION OF EQUILIBRIUM GEOMETRIES, HARMONIC VIBRATIONAL FREQUENCIES, AND THE SINGLET-TRIPLET ENERGY-GAP. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 111(9), 3118-3124. doi:10.1021/ja00191a002

SCUSERIA, G. E., & SCHAEFER, H. F. (1989). THE PHOTODISSOCIATION OF FORMALDEHYDE - A COUPLED CLUSTER STUDY INCLUDING CONNECTED TRIPLE EXCITATIONS OF THE TRANSITION-STATE BARRIER HEIGHT FOR H2CO-]H2+CO. JOURNAL OF CHEMICAL PHYSICS, 90(7), 3629-3636. doi:10.1063/1.455821

HAMILTON, T. P., & SCHAEFER, H. F. (1989). SODIUM PENTAPHOSPHACYCLOPENTADIENIDE (NAP5) AND THE PENTAPHOSPHACYCLOPENTADIENIDE ION (P-5(-1) - THEORETICAL PREDICTIONS OF MOLECULAR-STRUCTURES, INFRARED AND RAMAN-SPECTRA. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 28(4), 485-486. doi:10.1002/anie.198904851

SCUSERIA, G. E., & SCHAEFER, H. F. (1989). IS COUPLED CLUSTER SINGLES AND DOUBLES (CCSD) MORE COMPUTATIONALLY INTENSIVE THAN QUADRATIC CONFIGURATION-INTERACTION (QCISD). JOURNAL OF CHEMICAL PHYSICS, 90(7), 3700-3703. doi:10.1063/1.455827

YATES, B. F., & SCHAEFER, H. F. (1989). TETRASILACYCLOBUTADIYLIDENE - THE LOWEST ENERGY CYCLIC ISOMER OF SINGLET SI4H4. CHEMICAL PHYSICS LETTERS, 155(6), 563-571. doi:10.1016/0009-2614(89)87474-3

SEIDL, E. T., & SCHAEFER, H. F. (1989). THE SILANOIC ACID DIMER (HSIOOH)2 - A SIMPLE MOLECULAR-SYSTEM INCORPORATING 2 VERY STRONG HYDROGEN-BONDS. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 111(5), 1569-1574. doi:10.1021/ja00187a006

HARLAND, P. W., MACLAGAN, R., & SCHAEFER, H. F. (1989). STRUCTURES AND ENERGIES OF C2NH+2 ISOMERS. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 85, 187-193. doi:10.1039/f29898500187

HAMILTON, T. P., & SCHAEFER, H. F. (1989). SILAKETENE - A PRODUCT OF THE REACTION BETWEEN SILYLENE AND CARBON-MONOXIDE. JOURNAL OF CHEMICAL PHYSICS, 90(2), 1031-1035. doi:10.1063/1.456155

LEE, T. J., RICE, J. E., SCUSERIA, G. E., & SCHAEFER, H. F. (1989). THEORETICAL INVESTIGATIONS OF MOLECULES COMPOSED ONLY OF FLUORINE, OXYGEN AND NITROGEN - DETERMINATION OF THE EQUILIBRIUM STRUCTURES OF FOOF, (NO)2 AND FNNF AND THE TRANSITION-STATE STRUCTURE FOR FNNF CIS-TRANS ISOMERIZATION. THEORETICA CHIMICA ACTA, 75(2), 81-98. doi:10.1007/BF00527711

SCHAEFER, H. F. (1989). THE 3RD AGE OF QUANTUM-CHEMISTRY. CHIMIA, 43(1-2), 1-3. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1989T590000001&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

DURAN, M., YAMAGUCHI, Y., REMINGTON, R. B., OSAMURA, Y., & SCHAEFER, H. F. (1989). ANALYTIC ENERGY 3RD DERIVATIVES FOR PAIRED-EXCITED MULTICONFIGURATION SELF-CONSISTENT-FIELD WAVE-FUNCTIONS. JOURNAL OF CHEMICAL PHYSICS, 90(1), 334-345. doi:10.1063/1.456534

SCUSERIA, G. E., JANSSEN, C. L., & SCHAEFER, H. F. (1988). AN EFFICIENT REFORMULATION OF THE CLOSED-SHELL COUPLED CLUSTER SINGLE AND DOUBLE EXCITATION (CCSD) EQUATIONS. JOURNAL OF CHEMICAL PHYSICS, 89(12), 7382-7387. doi:10.1063/1.455269

SCUSERIA, G. E., & SCHAEFER, H. F. (1988). A NEW IMPLEMENTATION OF THE FULL CCSDT MODEL FOR MOLECULAR ELECTRONIC-STRUCTURE. CHEMICAL PHYSICS LETTERS, 152(4-5), 382-386. doi:10.1016/0009-2614(88)80110-6

THIEL, W., YAMAGUCHI, Y., & SCHAEFER, H. F. (1988). THE ANHARMONIC-FORCE FIELDS OF SILYL FLUORIDE AND SILYL CHLORIDE. JOURNAL OF MOLECULAR SPECTROSCOPY, 132(1), 193-206. doi:10.1016/0022-2852(88)90068-9

GREV, R. S., SCUSERIA, G. E., SCHEINER, A. C., SCHAEFER, H. F., & GORDON, M. S. (1988). RELATIVE ENERGIES OF SILAETHYLENE AND METHYLSILYLENE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 110(22), 7337-7339. doi:10.1021/ja00230a010

THIEL, W., SCUSERIA, G., SCHAEFER, H. F., & ALLEN, W. D. (1988). THE ANHARMONIC-FORCE FIELDS OF HOF AND F2O. JOURNAL OF CHEMICAL PHYSICS, 89(8), 4965-4975. doi:10.1063/1.455639

SCHAEFER, H. F. (1988). PREDICTION OF INFRARED-SPECTRA USING HIGH-LEVEL THEORETICAL METHODS. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 196, 18-PHYS. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1988P814203139&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

YATES, B. F., SCHAEFER, H. F., LEE, T. J., & RICE, J. E. (1988). THE INFRARED-SPECTRUM OF F-.H2O. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 110(19), 6327-6332. doi:10.1021/ja00227a008

LEE, T. J., RICE, J. E., REMINGTON, R. B., & SCHAEFER, H. F. (1988). THE MOLECULAR-STRUCTURES AND ENERGETICS OF [7] PARACYCLOPHANE AND [8] PARACYCLOPHANE - AN INVESTIGATION OF THE BOUNDARIES OF AROMATICITY. CHEMICAL PHYSICS LETTERS, 150(1-2), 63-70. doi:10.1016/0009-2614(88)80397-X

DEKOCK, R. L., GREV, R. S., & SCHAEFER, H. F. (1988). THE VALENCE ISOELECTRONIC MOLECULES CCO, CNN, SICO, AND SINN IN THEIR TRIPLET GROUND-STATES - THEORETICAL PREDICTIONS OF STRUCTURES AND INFRARED-SPECTRA. JOURNAL OF CHEMICAL PHYSICS, 89(5), 3016-3027. doi:10.1063/1.454957

KOCH, H., SCUSERIA, G. E., SCHEINER, A. C., & SCHAEFER, H. F. (1988). THE INFRARED-SPECTRUM OF WATER - BASIS SET DEPENDENCE AT THE SINGLE AND DOUBLE EXCITATION COUPLED CLUSTER (CCSD) LEVEL OF THEORY. CHEMICAL PHYSICS LETTERS, 149(1), 118-122. doi:10.1016/0009-2614(88)80360-9

SCUSERIA, G. E., & SCHAEFER, H. F. (1988). EQUILIBRIUM STRUCTURES AND VIBRATIONAL FREQUENCIES FOR DIATOMIC-MOLECULES - AN ASSESSMENT OF THE CCSDT-1 METHOD, INCORPORATING COUPLED-CLUSTER SINGLE, DOUBLE, AND LINEARIZED TRIPLE EXCITATIONS. CHEMICAL PHYSICS LETTERS, 148(2-3), 205-209. doi:10.1016/0009-2614(88)80300-2

LEE, T. J., REMINGTON, R. B., YAMAGUCHI, Y., & SCHAEFER, H. F. (1988). THE EFFECTS OF TRIPLE AND QUADRUPLE EXCITATIONS IN CONFIGURATION-INTERACTION PROCEDURES FOR THE QUANTUM-MECHANICAL PREDICTION OF MOLECULAR-PROPERTIES. JOURNAL OF CHEMICAL PHYSICS, 89(1), 408-422. doi:10.1063/1.455482

ALLEN, W. D., & SCHAEFER, H. F. (1988). REACTION PATHS FOR THE DISSOCIATION A 3A''CH2CO-]X3B1CH2+X1-SIGMA+CO. JOURNAL OF CHEMICAL PHYSICS, 89(1), 329-344. doi:10.1063/1.455473

BESLER, B. H., SCUSERIA, G. E., SCHEINER, A. C., & SCHAEFER, H. F. (1988). A SYSTEMATIC THEORETICAL-STUDY OF HARMONIC VIBRATIONAL FREQUENCIES - THE SINGLE AND DOUBLE EXCITATION COUPLED CLUSTER (CCSD) METHOD. JOURNAL OF CHEMICAL PHYSICS, 89(1), 360-366. doi:10.1063/1.455477

CLABO, D. A., ALLEN, W. D., REMINGTON, R. B., YAMAGUCHI, Y., & SCHAEFER, H. F. (1988). A SYSTEMATIC STUDY OF MOLECULAR VIBRATIONAL ANHARMONICITY AND VIBRATION-ROTATION INTERACTION BY SELF-CONSISTENT-FIELD HIGHER-DERIVATIVE METHODS - ASYMMETRIC-TOP MOLECULES. CHEMICAL PHYSICS, 123(2), 187-239. doi:10.1016/0301-0104(88)87271-9

LEE, T. J., RICE, J. E., ALLEN, W. D., REMINGTON, R. B., & SCHAEFER, H. F. (1988). HOW BENT CAN A BENZENE BE - THE MOLECULAR-STRUCTURE, INFRARED-SPECTRUM AND ENERGETICS OF [6]PARACYCLOPHANE. CHEMICAL PHYSICS, 123(1), 1-25. doi:10.1016/0301-0104(88)87028-9

DURAN, M., YAMAGUCHI, Y., & SCHAEFER, H. F. (1988). ANALYTIC ENERGY 2ND DERIVATIVES FOR OPEN-SHELL 2-CONFIGURATION SELF-CONSISTENT-FIELD WAVE-FUNCTIONS - APPLICATION TO CARBYNE AND SILYNE LEAST-MOTION INSERTION REACTIONS. JOURNAL OF PHYSICAL CHEMISTRY, 92(11), 3070-3075. doi:10.1021/j100322a013

SCUSERIA, G. E., & SCHAEFER, H. F. (1988). VARIATIONAL STUDIES OF THE IMPORTANCE OF TRIPLE AND QUADRUPLE EXCITATIONS ON THE BARRIER HEIGHT FOR F + H2-] FH + H. JOURNAL OF CHEMICAL PHYSICS, 88(11), 7024-7026. doi:10.1063/1.454748

SEIDL, E. T., & SCHAEFER, H. F. (1988). THEORETICAL-STUDIES OF OXYGEN RINGS - CYCLOTETRAOXYGEN, O-4. JOURNAL OF CHEMICAL PHYSICS, 88(11), 7043-7049. doi:10.1063/1.454353

DURAN, M., YAMAGUCHI, Y., REMINGTON, R. B., & SCHAEFER, H. F. (1988). ANALYTIC ENERGY 2ND DERIVATIVES FOR PAIRED-EXCITED MULTI-CONFIGURATION SELF-CONSISTENT-FIELD WAVEFUNCTIONS - APPLICATION OF THE PE MCSCF MODEL TO H2O, CH2, HCN, HCCH, H2CO, NH3, CH4, AND C2H4. CHEMICAL PHYSICS, 122(2), 201-231. doi:10.1016/0301-0104(88)87018-6

SCUSERIA, G. E., & SCHAEFER, H. F. (1988). ANALYTIC EVALUATION OF ENERGY GRADIENTS FOR THE SINGLE, DOUBLE AND LINEARIZED TRIPLE EXCITATION COUPLED-CLUSTER CCSDT-1 WAVEFUNCTION - THEORY AND APPLICATIONS. CHEMICAL PHYSICS LETTERS, 146(1-2), 23-31. doi:10.1016/0009-2614(88)85042-5

SIMANDIRAS, E. D., AMOS, R. D., HANDY, N. C., LEE, T. J., RICE, J. E., REMINGTON, R. B., & SCHAEFER, H. F. (1988). 2ND-ORDER PERTURBATION-THEORY AND CONFIGURATION-INTERACTION THEORY APPLIED TO MEDIUM-SIZED MOLECULES - CYCLOPROPANE, ETHYLENIMINE, ETHYLENE-OXIDE, FLUOROETHANE, AND ACETALDEHYDE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 110(5), 1388-1393. doi:10.1021/ja00213a010

KIM, B., JOHNSTON, H. S., CLABO, D. A., & SCHAEFER, H. F. (1988). VERTICAL ELECTRONIC-SPECTRUM OF NO3 - 2A2', 2E'' (2A2,2B1), AND 2E' STATES. JOURNAL OF CHEMICAL PHYSICS, 88(5), 3204-3210. doi:10.1063/1.453965

BLAHOUS, C. P., & SCHAEFER, H. F. (1988). GEOMETRICAL STRUCTURE AND VIBRATIONAL FREQUENCIES FOR THE OXYGEN ANALOG OF HEXASULFUR. JOURNAL OF PHYSICAL CHEMISTRY, 92(4), 959-962. doi:10.1021/j100315a020

YATES, B. F., CLABO, D. A., & SCHAEFER, H. F. (1988). CYCLIC ISOMERS OF SINGLET SI4H4 RELATED TO TETRASILACYCLOBUTADIENE. CHEMICAL PHYSICS LETTERS, 143(5), 421-427. doi:10.1016/0009-2614(88)87389-5

DURAN, M., YAMAGUCHI, Y., OSAMURA, Y., & SCHAEFER, H. F. (1988). ANALYTICAL ENERGY 3RD DERIVATIVES FOR 2-CONFIGURATION SELF-CONSISTENT-FIELD WAVEFUNCTIONS. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 40, 389-413. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1988M178000028&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

SCUSERIA, G. E., & SCHAEFER, H. F. (1987). THE OPTIMIZATION OF MOLECULAR-ORBITALS FOR COUPLED CLUSTER WAVE-FUNCTIONS. CHEMICAL PHYSICS LETTERS, 142(5), 354-358. doi:10.1016/0009-2614(87)85122-9

LEE, T. J., ALLEN, W. D., & SCHAEFER, H. F. (1987). THE ANALYTIC EVALUATION OF ENERGY 1ST DERIVATIVES FOR 2-CONFIGURATION SELF-CONSISTENT-FIELD CONFIGURATION-INTERACTION (TCSCF-CL) WAVE-FUNCTIONS - APPLICATION TO OZONE AND ETHYLENE. JOURNAL OF CHEMICAL PHYSICS, 87(12), 7062-7075. doi:10.1063/1.453352

ALLEN, W. D., & SCHAEFER, H. F. (1987). AN EXAMINATION OF THE 2 1A1 STATES OF FORMALDEHYDE AND KETENE INCLUDING ANALYTIC CONFIGURATION-INTERACTION ENERGY 1ST DERIVATIVES FOR SINGLET EXCITED ELECTRONIC STATES OF THE SAME SYMMETRY AS THE GROUND-STATE. JOURNAL OF CHEMICAL PHYSICS, 87(12), 7076-7095. doi:10.1063/1.453353

CHANG, Y. T., YAMAGUCHI, Y., MILLER, W. H., & SCHAEFER, H. F. (1987). AN ANALYSIS OF THE INFRARED AND RAMAN-SPECTRA OF THE FORMIC-ACID DIMER (HCOOH)2. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 109(24), 7245-7253. doi:10.1021/ja00258a001

SCHEINER, A. C., SCUSERIA, G. E., RICE, J. E., LEE, T. J., & SCHAEFER, H. F. (1987). ANALYTIC EVALUATION OF ENERGY GRADIENTS FOR THE SINGLE AND DOUBLE EXCITATION COUPLED CLUSTER (CCSD) WAVE-FUNCTION - THEORY AND APPLICATION. JOURNAL OF CHEMICAL PHYSICS, 87(9), 5361-5373. doi:10.1063/1.453655

GREV, R. S., & SCHAEFER, H. F. (1987). HETEROSUBSTITUTED CYCLOPOLYSILANES - UNUSUAL STRUCTURES AND A NEW MODEL OF BONDING IN 1,3-DISUBSTITUTED 4-MEMBERED RINGS. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 109(22), 6577-6585. doi:10.1021/ja00256a002

GREV, R. S., & SCHAEFER, H. F. (1987). CYCLOPOLYSILANES - STRUCTURE, STRAIN, AND THE FORM OF THE SINGLY OCCUPIED MOLECULAR-ORBITAL IN THEIR RADICAL-ANIONS. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 109(22), 6569-6577. doi:10.1021/ja00256a001

THIES, B. S., GREV, R. S., & SCHAEFER, H. F. (1987). DIMETHYLDISILYNE - A FLEETINGLY OBSERVED SPECIES INCORPORATING A TRIPLE BOND. CHEMICAL PHYSICS LETTERS, 140(4), 355-361. doi:10.1016/0009-2614(87)80746-7

SCUSERIA, G. E., & SCHAEFER, H. F. (1987). THE NUCLEAR-QUADRUPOLE MOMENT OF N-14 - A THEORETICAL PREDICTION FROM FULL VALENCE SHELL AND FULL CONFIGURATION-INTERACTION ATOMIC WAVE-FUNCTIONS. JOURNAL OF CHEMICAL PHYSICS, 87(7), 4020-4024. doi:10.1063/1.452905

SCHEINER, A. C., & SCHAEFER, H. F. (1987). THE ELECTRONIC-SPECTRUM OF S-TETRAZINE - STRUCTURES AND VIBRATIONAL FREQUENCIES OF THE GROUND AND EXCITED ELECTRONIC STATES. JOURNAL OF CHEMICAL PHYSICS, 87(6), 3539-3556. doi:10.1063/1.452999

OSAMURA, Y., YAMAGUCHI, Y., & SCHAEFER, H. F. (1987). GENERALIZATION OF ANALYTIC ENERGY DERIVATIVES FOR CONFIGURATION-INTERACTION WAVE-FUNCTIONS. THEORETICA CHIMICA ACTA, 72(2), 71-91. doi:10.1007/BF00528133

OSAMURA, Y., YAMAGUCHI, Y., & SCHAEFER, H. F. (1987). CORRESPONDENCE BETWEEN HIGHER-ORDER ENERGY DERIVATIVE FORMALISMS FOR RESTRICTED HARTREE-FOCK AND CORRELATED WAVE-FUNCTIONS. THEORETICA CHIMICA ACTA, 72(2), 93-122. doi:10.1007/BF00528134

LEE, T. J., SCUSERIA, G. E., RICE, J. E., SCHEINER, A. C., & SCHAEFER, H. F. (1987). COMPARISON OF SINGLE AND DOUBLE EXCITATION COUPLED CLUSTER AND CONFIGURATION-INTERACTION THEORIES - DETERMINATION OF STRUCTURE AND EQUILIBRIUM PROPERTIES FOR DIATOMIC-MOLECULES. CHEMICAL PHYSICS LETTERS, 139(2), 134-139. doi:10.1016/0009-2614(87)80165-3

JANSSEN, C. L., & SCHAEFER, H. F. (1987). CYCLOHEPTATRIENYLIDENE SINGLET-TRIPLET ENERGETICS - THEORY RESPONDS. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 109(16), 5030-5031. doi:10.1021/ja00250a049

RAJCA, A., RICE, J. E., STREITWIESER, A., & SCHAEFER, H. F. (1987). META-PHOSPHATE AND TRIS(METHYLENE)METAPHOSPHATE (P(CH2)3-) ANIONS - DO THEY HAVE 3 DOUBLE-BONDS TO PHOSPHORUS. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 109(14), 4189-4192. doi:10.1021/ja00248a011

RICE, J. E., & SCHAEFER, H. F. (1987). A MULTICONFIGURATION SELF-CONSISTENT-FIELD (MCSCF) STUDY OF THE BENT AND LINEAR CONFORMATIONS OF HCCN. JOURNAL OF CHEMICAL PHYSICS, 86(12), 7051-7053. doi:10.1063/1.452354

RICE, J. E., LEE, T. J., REMINGTON, R. B., ALLEN, W. D., CLABO, D. A., & SCHAEFER, H. F. (1987). [5]PARACYCLOPHANE - AN IMPORTANT EXAMPLE OF RING STRAIN AND AROMATICITY IN HYDROCARBON COMPOUNDS. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 109(10), 2902-2909. doi:10.1021/ja00244a008

YAMAGUCHI, Y., GAW, J. F., REMINGTON, R. B., & SCHAEFER, H. F. (1987). THE H-5+ POTENTIAL-ENERGY HYPERSURFACE - CHARACTERIZATION OF 10 DISTINCT ENERGETICALLY LOW-LYING STATIONARY-POINTS. JOURNAL OF CHEMICAL PHYSICS, 86(9), 5072-5081. doi:10.1063/1.452650

LENGSFIELD, B. H., HAVRILIAK, S., COLVIN, M. E., & SCHAEFER, H. F. (1987). ANALYTIC MC SCF INFRARED INTENSITIES - APPLICATION TO FORMALDEHYDE. CHEMICAL PHYSICS LETTERS, 135(4-5), 340-345. doi:10.1016/0009-2614(87)85168-0

RICE, J. E., LEE, T. J., REMINGTON, R. B., ALLEN, W. D., CLABO, D. A., & SCHAEFER, H. F. (1987). [5]PARACYCLOPHANE - AN IMPORTANT EXAMPLE OF RING STRAIN AND AROMATICITY IN HYDROCARBON COMPOUNDS. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 193, 186-PHYS. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1987G289602775&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

OKUMURA, M., YEH, L. I., NORMAND, D., VANDENBIESEN, J. J. H., BUSTAMENTE, S. W., LEE, Y. T., . . . SCHAEFER, H. F. (1987). RADIATIVE DECAY LIFETIMES OF CH2-. JOURNAL OF CHEMICAL PHYSICS, 86(7), 3807-3815. doi:10.1063/1.451939

HESS, B. A., ALLEN, W. D., MICHALSKA, D., SCHAAD, L. J., & SCHAEFER, H. F. (1987). AN ABINITIO STUDY OF THE VIBRATIONAL-SPECTRUM OF BICYCLO[1.1.0]BUT-1(3)-ENE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 109(6), 1615-1621. doi:10.1021/ja00240a002

LEE, T. J., RICE, J. E., & SCHAEFER, H. F. (1987). THE INFRARED-SPECTRUM OF THE ACETYLENE RADICAL CATION C2H+2 - A THEORETICAL-STUDY USING SCF, MCSCF, AND CL METHODS. JOURNAL OF CHEMICAL PHYSICS, 86(5), 3051-3053. doi:10.1063/1.452011

SCUSERIA, G. E., SCHEINER, A. C., LEE, T. J., RICE, J. E., & SCHAEFER, H. F. (1987). THE CLOSED-SHELL COUPLED CLUSTER SINGLE AND DOUBLE EXCITATION (CCSD) MODEL FOR THE DESCRIPTION OF ELECTRON CORRELATION - A COMPARISON WITH CONFIGURATION-INTERACTION (CISD) RESULTS. JOURNAL OF CHEMICAL PHYSICS, 86(5), 2881-2890. doi:10.1063/1.452039

CLABO, D. A., & SCHAEFER, H. F. (1987). FLUORINE PEROXIDE (FOOF) - A CONTINUING PROBLEM FOR NORMALLY RELIABLE THEORETICAL METHODS. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 31(3), 429-433. doi:10.1002/qua.560310314

WHITESIDE, R. A., BINKLEY, J. S., COLVIN, M. E., & SCHAEFER, H. F. (1987). PARALLEL ALGORITHMS FOR QUANTUM-CHEMISTRY .1. INTEGRAL TRANSFORMATIONS ON A HYPERCUBE MULTIPROCESSOR. JOURNAL OF CHEMICAL PHYSICS, 86(4), 2185-2193. doi:10.1063/1.452116

SCUSERIA, G. E., SCHEINER, A. C., RICE, J. E., LEE, T. J., & SCHAEFER, H. F. (1987). ANALYTIC EVALUATION OF ENERGY GRADIENTS FOR THE SINGLE AND DOUBLE EXCITATION COUPLED CLUSTER (CCSD) WAVE-FUNCTION - A COMPARISON WITH C CONFIGURATION-INTERACTION (CISD, CISDT, AND CISDTQ) RESULTS FOR THE HARMONIC VIBRATIONAL FREQUENCIES, INFRARED INTENSITIES, DIPOLE-MOMENT, AND INVERSION BARRIER OF AMMONIAC. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 495-501. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1987L247500046&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

SCHEINER, A. C., SCUSERIA, G. E., & SCHAEFER, H. F. (1986). MECHANISM OF THE PHOTODISSOCIATION OF S-TETRAZINE - A UNIMOLECULAR TRIPLE DISSOCIATION. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 108(26), 8160-8162. doi:10.1021/ja00286a007

ALLEN, T. L., SCHEINER, A. C., YAMAGUCHI, Y., & SCHAEFER, H. F. (1986). THEORETICAL-STUDIES OF DIPHOSPHENE AND DIPHOSPHINYLIDENE IN THEIR CLOSED-SHELL STATES, LOW-LYING OPEN-SHELL SINGLET AND TRIPLET-STATES, AND TRANSITION-STATES - SEARCH FOR A STABLE BRIDGED STRUCTURE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 108(24), 7579-7588. doi:10.1021/ja00284a023

GAW, J. F., YAMAGUCHI, Y., REMINGTON, R. B., OSAMURA, Y., & SCHAEFER, H. F. (1986). ANALYTIC ENERGY 3RD DERIVATIVES FOR OPEN-SHELL SELF-CONSISTENT-FIELD WAVE-FUNCTIONS. CHEMICAL PHYSICS, 109(2-3), 237-260. doi:10.1016/0301-0104(86)87055-0

JANSSEN, C. L., ALLEN, W. D., SCHAEFER, H. F., & BOWMAN, J. M. (1986). THE INFRARED-SPECTRUM OF THE HYDROGEN BIFLUORIDE ANION - UNPRECEDENTED VARIATION WITH LEVEL OF THEORY. CHEMICAL PHYSICS LETTERS, 131(4-5), 352-358. doi:10.1016/0009-2614(86)87165-2

GAW, J. F., YAMAGUCHI, Y., SCHAEFER, H. F., & HANDY, N. C. (1986). GENERALIZATION OF ANALYTIC ENERGY 3RD DERIVATIVES FOR THE RHF CLOSED-SHELL WAVE-FUNCTION - DERIVATIVE ENERGY AND INTEGRAL FORMALISMS AND THE PREDICTION OF VIBRATION-ROTATION INTERACTION CONSTANTS. JOURNAL OF CHEMICAL PHYSICS, 85(9), 5132-5142. doi:10.1063/1.451707

COLVIN, M. E., KOBAYASHI, J., BICERANO, J., & SCHAEFER, H. F. (1986). THE INFRARED-SPECTRUM OF SILAETHYLENE. JOURNAL OF CHEMICAL PHYSICS, 85(8), 4563-4566. doi:10.1063/1.451777

RICE, J. E., LEE, T. J., & SCHAEFER, H. F. (1986). MOLECULAR-STRUCTURE AND INFRARED-SPECTRUM OF PROTONATED NITROUS-OXIDE. CHEMICAL PHYSICS LETTERS, 130(4), 333-336. doi:10.1016/0009-2614(86)80479-1

SCUSERIA, G. E., LEE, T. J., & SCHAEFER, H. F. (1986). ACCELERATING THE CONVERGENCE OF THE COUPLED-CLUSTER APPROACH - THE USE OF THE DIIS METHOD. CHEMICAL PHYSICS LETTERS, 130(3), 236-239. doi:10.1016/0009-2614(86)80461-4

LEE, T. J., HANDY, N. C., RICE, J. E., SCHEINER, A. C., & SCHAEFER, H. F. (1986). THE EFFICIENT EVALUATION OF CONFIGURATION-INTERACTION ANALYTIC ENERGY 2ND DERIVATIVES - APPLICATION TO HYDROGEN THIOPEROXIDE, HSOH. JOURNAL OF CHEMICAL PHYSICS, 85(7), 3930-3938. doi:10.1063/1.451826

ALLEN, W. D., & SCHAEFER, H. F. (1986). GEOMETRICAL STRUCTURES, FORCE-CONSTANTS, AND VIBRATIONAL-SPECTRA OF SIH, SIH2, SIH3, AND SIH4. CHEMICAL PHYSICS, 108(2), 243-274. doi:10.1016/0301-0104(86)85046-7

GREV, R. S., & SCHAEFER, H. F. (1986). THE ULTRAVIOLET-SPECTRUM OF DIMETHYLSILYLENE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 108(19), 5804-5808. doi:10.1021/ja00279a023

LEE, T. J., & SCHAEFER, H. F. (1986). THE CLASSICAL AND NONCLASSICAL FORMS OF PROTONATED ACETYLENE, C2H3+ - STRUCTURES, VIBRATIONAL FREQUENCIES, AND INFRARED INTENSITIES FROM EXPLICITLY CORRELATED WAVE-FUNCTIONS. JOURNAL OF CHEMICAL PHYSICS, 85(6), 3437-3443. doi:10.1063/1.451828

SCHAEFER, H. F. (1986). THE HISTORY OF COMPUTATIONAL QUANTUM-CHEMISTRY. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 192, 1-COMP. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1986F867900741&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

SCHAEFER, H. F. (1986). CAN MULTI-BOND REACTIONS BE SYNCHRONOUS. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 192, 147-PHYS. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1986F867902548&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

WASSERMAN, E., & SCHAEFER, H. F. (1986). METHYLENE GEOMETRY. SCIENCE, 233(4766), 829-830. doi:10.1126/science.233.4766.829-b

SCUSERIA, G. E., & SCHAEFER, H. F. (1986). VIBRATIONAL FREQUENCIES AND GEOMETRIES FOR THE OPEN HF TRIMER. CHEMICAL PHYSICS, 107(1), 33-38. doi:10.1016/0301-0104(86)85056-X

CLABO, D. A., & SCHAEFER, H. F. (1986). TETRASILATETRAHEDRANE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 108(15), 4344-4346. doi:10.1021/ja00275a018

RICE, J. E., AMOS, R. D., HANDY, N. C., LEE, T. J., & SCHAEFER, H. F. (1986). THE ANALYTIC CONFIGURATION-INTERACTION GRADIENT-METHOD - APPLICATION TO THE CYCLIC AND OPEN ISOMERS OF THE S-3 MOLECULE. JOURNAL OF CHEMICAL PHYSICS, 85(2), 963-968. doi:10.1063/1.451253

SCHAEFER, H. F. (1986). METHYLENE - EXPERIMENT AND THEORY - RESPONSE. SCIENCE, 232(4756), 1319. doi:10.1126/science.232.4756.1319-b

SCUSERIA, G. E., DURAN, M., MACLAGAN, R., & SCHAEFER, H. F. (1986). HALOCARBENES CHF, CHCL, AND CHBR - GEOMETRIES, SINGLET TRIPLET SEPARATIONS, AND VIBRATIONAL FREQUENCIES. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 108(12), 3248-3253. doi:10.1021/ja00272a016

SCUSERIA, G. E., LEE, T. J., SAYKALLY, R. J., & SCHAEFER, H. F. (1986). NITROGEN QUADRUPOLE COUPLING-CONSTANTS FOR HCN AND H2CN+ - EXPLANATION OF THE ABSENCE OF FINE-STRUCTURE IN THE MICROWAVE-SPECTRUM OF INTERSTELLAR H2CN+. JOURNAL OF CHEMICAL PHYSICS, 84(10), 5711-5714. doi:10.1063/1.449930

YAMAGUCHI, Y., FRISCH, M. J., LEE, T. J., SCHAEFER, H. F., & BINKLEY, J. S. (1986). ANALYTIC EVALUATION OF INFRARED INTENSITIES AND POLARIZABILITIES BY 2-CONFIGURATION SELF-CONSISTENT FIELD WAVE-FUNCTIONS. THEORETICA CHIMICA ACTA, 69(4), 337-352. doi:10.1007/BF00527708

FRENKING, G., REMINGTON, R. B., & SCHAEFER, H. F. (1986). STRUCTURES AND ENERGIES OF SINGLET SILACYCLOPROPENYLIDENE AND 14 HIGHER LYING C2SIH2 ISOMERS. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 108(9), 2169-2173. doi:10.1021/ja00269a008

BINKLEY, J. S., FRISCH, M. J., & SCHAEFER, H. F. (1986). VIBRATIONAL FREQUENCIES AND INFRARED INTENSITIES FOR MALONALDEHYDE - A POST-HARTREE-FOCK THEORETICAL-STUDY. CHEMICAL PHYSICS LETTERS, 126(1), 1-6. doi:10.1016/0009-2614(86)85106-5

ALLEN, W. D., BERTIE, J. E., FALK, M. V., HESS, B. A., MAST, G. B., OTHEN, D. A., . . . SCHAEFER, H. F. (1986). THE EXPERIMENTAL VIBRATIONAL-SPECTRA, VIBRATIONAL ASSIGNMENT, AND NORMAL COORDINATE ANALYSIS OF THIIRANE-H4 AND THIIRANE-D4 AND CIS-1,2-DIDEUTERIOTHIIRANE AND TRANS-1,2-DIDEUTERIOTHIIRANE - ABINITIO THEORETICAL IR-SPECTRA OF THIIRANE, THIIRENE, AND ISOTOPICALLY SUBSTITUTED DERIVATIVESI. JOURNAL OF CHEMICAL PHYSICS, 84(8), 4211-4227. doi:10.1063/1.450043

HANDY, N. C., YAMAGUCHI, Y., & SCHAEFER, H. F. (1986). THE DIAGONAL CORRECTION TO THE BORN-OPPENHEIMER APPROXIMATION - ITS EFFECT ON THE SINGLET-TRIPLET SPLITTING OF CH2 AND OTHER MOLECULAR EFFECTS. JOURNAL OF CHEMICAL PHYSICS, 84(8), 4481-4484. doi:10.1063/1.450020

OSAMURA, Y., YAMAGUCHI, Y., & SCHAEFER, H. F. (1986). 2ND-ORDER COUPLED PERTURBED HARTREE-FOCK EQUATIONS FOR CLOSED-SHELL AND OPEN-SHELL SELF-CONSISTENT-FIELD WAVE-FUNCTIONS. CHEMICAL PHYSICS, 103(2-3), 227-242. doi:10.1016/0301-0104(86)80023-4

SCHAEFER, H. F. (1986). METHYLENE - A PARADIGM FOR COMPUTATIONAL QUANTUM-CHEMISTRY. SCIENCE, 231(4742), 1100-1107. doi:10.1126/science.231.4742.1100

DUPUIS, M., FITZGERALD, G., HAMMOND, B., LESTER, W. A., & SCHAEFER, H. F. (1986). THEORETICAL-STUDY OF THE H+O-3REVERSIBLEOH+O-2REVERSIBLEO+HO2 SYSTEM. JOURNAL OF CHEMICAL PHYSICS, 84(5), 2691-2697. doi:10.1063/1.450342

REMINGTON, R. B., LEE, T. J., & SCHAEFER, H. F. (1986). [5]PARACYCLOPHANE - MOLECULAR-STRUCTURE AND IMPLICATIONS FOR AROMATICITY. CHEMICAL PHYSICS LETTERS, 124(3), 199-201. doi:10.1016/0009-2614(86)87030-0

FRISCH, M. J., DELBENE, J. E., BINKLEY, J. S., & SCHAEFER, H. F. (1986). EXTENSIVE THEORETICAL-STUDIES OF THE HYDROGEN-BONDED COMPLEXES (H2O)2, (H2O)2H+, (HF)2, (HF)2H+, F2H-, AND (NH3)2. JOURNAL OF CHEMICAL PHYSICS, 84(4), 2279-2289. doi:10.1063/1.450390

YAMAGUCHI, Y., FRISCH, M., GAW, J., SCHAEFER, H. F., & BINKLEY, J. S. (1986). ANALYTIC EVALUATION AND BASIS SET DEPENDENCE OF INTENSITIES OF INFRARED-SPECTRA. JOURNAL OF CHEMICAL PHYSICS, 84(4), 2262-2278. doi:10.1063/1.450389

ALLEN, W. D., & SCHAEFER, H. F. (1986). ABINITIO STUDIES OF THE LOW-LYING ELECTRONIC STATES OF KETENE. JOURNAL OF CHEMICAL PHYSICS, 84(4), 2212-2225. doi:10.1063/1.450383

CLABO, D. A., & SCHAEFER, H. F. (1986). THE SILICON ANALOG OF BENZENE HEXASILABENZENE (SI6H6). JOURNAL OF CHEMICAL PHYSICS, 84(3), 1664-1669. doi:10.1063/1.450462

SCHAEFER, H. F., & YAMAGUCHI, Y. (1986). A NEW DIMENSION TO QUANTUM-CHEMISTRY - THEORETICAL METHODS FOR THE ANALYTIC EVALUATION OF 1ST, 2ND, AND 3RD DERIVATIVES OF THE MOLECULAR ELECTRONIC-ENERGY WITH RESPECT TO NUCLEAR COORDINATES. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 28, 369-390. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1986A212000031&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

MURPHY, R., SCHAEFER, H. F., NOBES, R. H., RADOM, L., & PITZER, R. M. (1986). THE EQUILIBRIUM GEOMETRY OF F-2+ IN ITS GROUND ELECTRONIC STATE - A SIMPLE EXAMPLE OF THE EFFECTS OF SYMMETRY-BREAKING ON AN OBSERVABLE MOLECULAR PROPERTY. INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 5(2-3), 229-237. doi:10.1080/01442358609353387

FRISCH, M. J., YAMAGUCHI, Y., GAW, J. F., SCHAEFER, H. F., & BINKLEY, J. S. (1986). ANALYTIC RAMAN INTENSITIES FROM MOLECULAR ELECTRONIC WAVE-FUNCTIONS. JOURNAL OF CHEMICAL PHYSICS, 84(1), 531-532. doi:10.1063/1.450121

HOFFMANN, M. R., & SCHAEFER, H. F. (1986). A FULL COUPLED-CLUSTER SINGLES, DOUBLES, AND TRIPLES MODEL FOR THE DESCRIPTION OF ELECTRON CORRELATION. ADVANCES IN QUANTUM CHEMISTRY, 18, 207-279. doi:10.1016/S0065-3276(08)60050-7

SCHEINER, A. C., & SCHAEFER, H. F. (1985). WHY THE ENERGETIC MINIMUM ALUMINUM VINYLIDENE IS NOT OBSERVED IN LOW-TEMPERATURE ALUMINUM + ACETYLENE REACTIONS. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 107(15), 4451-4453. doi:10.1021/ja00301a013

COLVIN, M. E., BREULET, J., & SCHAEFER, H. F. (1985). WHEN MIGHT SILYLENES BEHAVE MORE LIKE CARBENES - SIHLI, A TRIPLET SILYLENE. TETRAHEDRON, 41(8), 1429-1434. doi:10.1016/S0040-4020(01)96383-5

LEE, T. J., BUNGE, A., & SCHAEFER, H. F. (1985). TOWARD THE LABORATORY IDENTIFICATION OF CYCLOPROPENYLIDENE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 107(1), 137-142. doi:10.1021/ja00287a025

FRISCH, M. J., SCHAEFER, H. F., & BINKLEY, J. S. (1985). THEORETICAL-STUDY OF THE STRUCTURE AND SPECTROSCOPIC CHARACTERISTICS OF PROTONATED CARBON-DIOXIDE. JOURNAL OF PHYSICAL CHEMISTRY, 89(11), 2192-2194. doi:10.1021/j100257a011

SCHAEFER, H. F. (1985). THEORETICAL-STUDIES OF GLYOXAL AND S-TETRAZINE. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 190(SEP), 17-PHS. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1985APH0302964&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

HOFFMANN, M. R., & SCHAEFER, H. F. (1985). THE TREATMENT OF TRIPLE EXCITATIONS WITHIN THE COUPLED CLUSTER DESCRIPTION OF MOLECULAR ELECTRONIC-STRUCTURE. JOURNAL OF CHEMICAL PHYSICS, 83(2), 703-712. doi:10.1063/1.449484

SCHAEFER, H. F. (1985). THE SIMPLE CLUSTERS (H3O+)(H2O)1, (H3O+)(H2O)2, (H3O+)(H2O)3. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 189(APR-), 103-PHYS. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1985APH0102578&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

FRENKING, G., & SCHAEFER, H. F. (1985). THE SILAFORMYL RADICAL HSIO AND ITS ENERGETICALLY LOWER-LYING ISOMER SIOH. JOURNAL OF CHEMICAL PHYSICS, 82(10), 4585-4587. doi:10.1063/1.448715

FITZGERALD, G., LEE, T. J., SCHAEFER, H. F., & BARTLETT, R. J. (1985). THE OPEN-CHAIN OR CHEMICALLY BONDED STRUCTURE OF H2O4 - THE HYDROPEROXYL RADICAL DIMER. JOURNAL OF CHEMICAL PHYSICS, 83(12), 6275-6282. doi:10.1063/1.449577

FRISCH, M. J., SCHEINER, A. C., SCHAEFER, H. F., & BINKLEY, J. S. (1985). THE MALONALDEHYDE EQUILIBRIUM GEOMETRY - A MAJOR STRUCTURAL SHIFT DUE TO THE EFFECTS OF ELECTRON CORRELATION. JOURNAL OF CHEMICAL PHYSICS, 82(9), 4194-4198. doi:10.1063/1.448861

GREV, R. S., & SCHAEFER, H. F. (1985). THE GROUND-STATE OF SI-3 - 2 NEAR DEGENERATE ISOMERS. CHEMICAL PHYSICS LETTERS, 119(2-3), 111-118. doi:10.1016/0009-2614(85)80043-9

SCHAEFER, H. F. (1985). THE F + H-2 POTENTIAL-ENERGY SURFACE - THE ECSTASY AND THE AGONY. JOURNAL OF PHYSICAL CHEMISTRY, 89(25), 5336-5343. doi:10.1021/j100271a006

LEE, T. J., & SCHAEFER, H. F. (1985). SYSTEMATIC STUDY OF MOLECULAR ANIONS WITHIN THE SELF-CONSISTENT-FIELD APPROXIMATION - OH-, CN-, C2H-, NH2-, AND CH3-. JOURNAL OF CHEMICAL PHYSICS, 83(4), 1784-1794. doi:10.1063/1.449367

COLVIN, M. E., SCHAEFER, H. F., & BICERANO, J. (1985). SILIF - THE COMPETITION BETWEEN ELECTRONIC EFFECTS FAVORING SINGLET AND TRIPLET GROUND-STATES - A CASE-STUDY. JOURNAL OF CHEMICAL PHYSICS, 83(9), 4581-4584. doi:10.1063/1.449028

SCHAEFER, H. F. (1985). MYSTERY OF LIFES ORIGIN. CHEMICAL & ENGINEERING NEWS, 63(32), 47. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1985ANR8900024&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

GAW, J. F., & SCHAEFER, H. F. (1985). MOLECULAR-STRUCTURES AND ENERGETICS FOR THE LOWEST TRIPLET-STATES OF GLYOXAL. JOURNAL OF CHEMICAL PHYSICS, 83(4), 1741-1745. doi:10.1063/1.449361

ALLEN, T. L., SCHEINER, A. C., YAMAGUCHI, Y., & SCHAEFER, H. F. (1985). LOW-LYING TRIPLET-STATES OF DIPHOSPHENE, HP=PH, AND DIPHOSPHINYLIDENE, H-2P=P. CHEMICAL PHYSICS LETTERS, 121(1-2), 154-158. doi:10.1016/0009-2614(85)87174-8

LEE, T. J., SCHAEFER, H. F., & MAGNUSSON, E. A. (1985). GEOMETRICAL STRUCTURES OF 4 CONFORMERS OF THE PHOSPHOCENIUM ION, P(C5H5)2+ - A PHOSPHORUS SANDWICH. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 107(25), 7239-7243. doi:10.1021/ja00311a001

GREV, R. S., & SCHAEFER, H. F. (1985). GEOMETRICAL STRUCTURE AND VIBRATIONAL FREQUENCIES OF SEVERAL ELECTRONIC STATES OF SI2C. JOURNAL OF CHEMICAL PHYSICS, 82(9), 4126-4130. doi:10.1063/1.448853

FRISCH, M. J., LIU, B., BINKLEY, J. S., SCHAEFER, H. F., & MILLER, W. H. (1985). FURTHER THEORETICAL-EXAMINATION OF THE F+H-2 ENTRANCE CHANNEL BARRIER. CHEMICAL PHYSICS LETTERS, 114(1), 1-5. doi:10.1016/0009-2614(85)85042-9

FITZGERALD, G., & SCHAEFER, H. F. (1985). ANALYTIC ENERGY DERIVATIVE METHODS FOR EXCITED SINGLET-STATES OF THE SAME SYMMETRY AS THE ELECTRONIC GROUND-STATE. JOURNAL OF CHEMICAL PHYSICS, 83(3), 1162-1167. doi:10.1063/1.449479

SCHAEFER, H. F. (1985). AN INTRODUCTION TO CONTEMPORARY MOLECULAR QUANTUM-MECHANICS. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 189(APR-), 2-CHED. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1985APH0100464&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

SCHAEFER, H. F. (1985). 5TH AMERICAN CONFERENCE ON THEORETICAL CHEMISTRY - INTRODUCTORY-REMARKS. JOURNAL OF PHYSICAL CHEMISTRY, 89(11), 2121-2122. doi:10.1021/j100257a600

LAIDIG, W. D., YAMAGUCHI, Y., & SCHAEFER, H. F. (1984). WHERE TO LOOK FOR THE ELECTRONIC-SPECTRUM OF HYDROGEN ISOCYANIDE, HNC. JOURNAL OF CHEMICAL PHYSICS, 80(7), 3069-3072. doi:10.1063/1.447118

CARRINGTON, T., HUBBARD, L. M., SCHAEFER, H. F., & MILLER, W. H. (1984). VINYLIDENE - POTENTIAL-ENERGY SURFACE AND UNIMOLECULAR REACTION DYNAMICS. JOURNAL OF CHEMICAL PHYSICS, 80(9), 4347-4354. doi:10.1063/1.447266

CARRINGTON, T., HUBBARD, L. M., SCHAEFER, H. F., & MILLER, W. H. (1984). VINYLIDENE - POTENTIAL-ENERGY SURFACE AND UNIMOLECULAR REACTION DYNAMICS. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 187(APR), 152-PHYS. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1984SG47802091&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

GAW, J. F., YAMAGUCHI, Y., VINCENT, M. A., & SCHAEFER, H. F. (1984). VIBRATIONAL FREQUENCY-SHIFTS IN HYDROGEN-BONDED SYSTEMS - THE HYDROGEN-FLUORIDE DIMER AND TRIMER. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 106(11), 3133-3138. doi:10.1021/ja00323a011

RAINE, G. P., & SCHAEFER, H. F. (1984). VIBRATIONAL FREQUENCIES FOR THE CLASSICAL AND NONCLASSICAL FORMS OF PROTONATED ACETYLENE-C2H3+. JOURNAL OF CHEMICAL PHYSICS, 81(9), 4034-4037. doi:10.1063/1.448146

LEE, T. J., & SCHAEFER, H. F. (1984). VIBRATIONAL FREQUENCIES AND INFRARED INTENSITIES FOR H2CN+, PROTONATED HCN. JOURNAL OF CHEMICAL PHYSICS, 80(6), 2977-2978. doi:10.1063/1.447009

FRENKING, G., & SCHAEFER, H. F. (1984). THE NATURE OF THE BORON CARBON DOUBLE-BOND IN 2,4-DIBORAMETHYLENECYCLOPROPANE. CHEMICAL PHYSICS LETTERS, 109(6), 521-524. doi:10.1016/0009-2614(84)85417-2

RAINE, G. P., SCHAEFER, H. F., & HANDY, N. C. (1984). THE HO2+ MOLECULAR ION - GEOMETRICAL STRUCTURE AND VIBRATIONAL FREQUENCIES. JOURNAL OF CHEMICAL PHYSICS, 80(1), 319-324. doi:10.1063/1.446447

FITZGERALD, G., & SCHAEFER, H. F. (1984). THE CYCLIC, 2-HYDROGEN BOND FORM OF THE HO2 DIMER. JOURNAL OF CHEMICAL PHYSICS, 81(1), 362-367. doi:10.1063/1.447314

COLVIN, M. E., & SCHAEFER, H. F. (1984). SILACYCLOBUTADIENE - SINGLET AND TRIPLET GEOMETRIES, VIBRATIONAL FREQUENCIES AND ELECTRONIC-STRUCTURES. FARADAY SYMPOSIA OF THE CHEMICAL SOCIETY, (19), 39-48. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1984APY8400004&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

HANDY, N. C., & SCHAEFER, H. F. (1984). ON THE EVALUATION OF ANALYTIC ENERGY DERIVATIVES FOR CORRELATED WAVE-FUNCTIONS. JOURNAL OF CHEMICAL PHYSICS, 81(11), 5031-5033. doi:10.1063/1.447489

SCHAEFER, H. F. (1984). INFRARED-SPECTRA OF POLYATOMIC MOLECULAR-IONS - THEORETICAL PREDICTIONS. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 187(APR), 41-PHYS. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1984SG47801980&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

SCHAEFER, H. F. (1984). INFRARED-SPECTRA OF POLYATOMIC MOLECULAR-IONS - THEORETICAL PREDICTIONS. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 188(AUG), 36-PHYS. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1984ABA4002481&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

YAMAGUCHI, Y., & SCHAEFER, H. F. (1984). EQUILIBRIUM GEOMETRIES FOR TRIPLET TRIMETHYLENE, CH2CH2CH2. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 106(18), 5115-5118. doi:10.1021/ja00330a014

HOFFMANN, M. R., LAIDIG, W. D., KIM, K. S., FOX, D. J., & SCHAEFER, H. F. (1984). ELECTRONIC SYMMETRY-BREAKING IN POLYATOMIC-MOLECULES - MULTICONFIGURATION SELF-CONSISTENT FIELD-STUDY OF THE CYCLOPROPENYL RADICAL C3H3. JOURNAL OF CHEMICAL PHYSICS, 80(1), 338-343. doi:10.1063/1.446452

BREULET, J., & SCHAEFER, H. F. (1984). CONROTATORY AND DISROTATORY STATIONARY-POINTS FOR THE ELECTROCYCLIC ISOMERIZATION OF CYCLOBUTENE TO CIS-BUTADIENE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 106(5), 1221-1226. doi:10.1021/ja00317a009

BREULET, J., LEE, T. J., & SCHAEFER, H. F. (1984). COMPARISON BETWEEN THE S-CIS AND GAUCHE CONFORMERS OF 1,3-BUTADIENE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 106(21), 6250-6253. doi:10.1021/ja00333a024

HOFFMANN, M. R., FOX, D. J., GAW, J. F., OSAMURA, Y., YAMAGUCHI, Y., GREV, R. S., . . . HANDY, N. C. (1984). ANALYTIC ENERGY 2ND DERIVATIVES FOR GENERAL MCSCF WAVE-FUNCTIONS. JOURNAL OF CHEMICAL PHYSICS, 80(6), 2660-2668. doi:10.1063/1.447061

GAW, J. F., YAMAGUCHI, Y., & SCHAEFER, H. F. (1984). ANALYTIC 3RD DERIVATIVES FOR SELF-CONSISTENT-FIELD WAVE-FUNCTIONS. JOURNAL OF CHEMICAL PHYSICS, 81(12), 6395-6396. doi:10.1063/1.447550

LEE, T. J., FOX, D. J., SCHAEFER, H. F., & PITZER, R. M. (1984). ANALYTIC 2ND DERIVATIVES FOR RENNER-TELLER POTENTIAL-ENERGY SURFACES - EXAMPLES OF THE 5 DISTINCT CASES. JOURNAL OF CHEMICAL PHYSICS, 81(1), 356-361. doi:10.1063/1.447313

GREV, R. S., & SCHAEFER, H. F. (1984). AN ENERGETICALLY LOW-LYING SILACYCLOPROPYNE ISOMER OF SIC2. JOURNAL OF CHEMICAL PHYSICS, 80(8), 3552-3555. doi:10.1063/1.447200

HANDY, N. C., HARRISON, R. J., KNOWLES, P. J., & SCHAEFER, H. F. (1984). AN ACCURATE VARIATIONAL WAVEFUNCTION FOR LITHIUM HYDRIDE. JOURNAL OF PHYSICAL CHEMISTRY, 88(21), 4852-4854. doi:10.1021/j150665a010

FRISCH, M. J., BINKLEY, J. S., & SCHAEFER, H. F. (1984). ABINITIO CALCULATION OF REACTION ENERGIES .3. BASIS SET DEPENDENCE OF RELATIVE ENERGIES ON THE FH2 AND H2CO POTENTIAL-ENERGY SURFACES. JOURNAL OF CHEMICAL PHYSICS, 81(4), 1882-1893. doi:10.1063/1.447861

MILLS, I. M., OVERILL, R. E., HUNTER, G., DAVIDSON, E. R., COOPER, D. L., BUCKINGHAM, A. D., . . . MCCULLOUGH, E. A. (1984). A SYMPOSIUM ON MOLECULAR ELECTRONIC-STRUCTURE CALCULATIONS - METHODS AND APPLICATIONS - GENERAL DISCUSSION. FARADAY SYMPOSIA OF THE CHEMICAL SOCIETY, (19), 175-201. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1984APY8400015&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

ZIURYS, L. M., CLEMENS, D. P., SAYKALLY, R. J., COLVIN, M., & SCHAEFER, H. F. (1984). A SEARCH FOR INTERSTELLAR SILICON-NITRIDE. ASTROPHYSICAL JOURNAL, 281(1), 219-224. doi:10.1086/162091

COLVIN, M. E., GREV, R. S., SCHAEFER, H. F., & BICERANO, J. (1983). X1A1,A3B1, AND A1B1 ELECTRONIC STATES OF SILYLENES - STRUCTURES AND VIBRATIONAL FREQUENCIES OF SIH2, SIHF, AND SIF2. CHEMICAL PHYSICS LETTERS, 99(5-6), 399-405. doi:10.1016/0009-2614(83)80162-6

KIM, K. S., SCHAEFER, H. F., RADOM, L., POPLE, J. A., & BINKLEY, J. S. (1983). VIBRATIONAL FREQUENCIES OF THE HCCN MOLECULE - A NEAR DEGENERACY BETWEEN BENT CYANOCARBENE AND LINEAR ALLENE-RELATED GEOMETRIES. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 105(13), 4148-4154. doi:10.1021/ja00351a004

HOFFMANN, M. R., YOSHIOKA, Y., & SCHAEFER, H. F. (1983). VIBRATIONAL FREQUENCIES FOR SILAACETYLENE AND ITS SILYLIDENE AND VINYLIDENE ISOMERS. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 105(5), 1084-1088. doi:10.1021/ja00343a002

GREV, R. S., & SCHAEFER, H. F. (1983). TRANSITION-STATE AND BARRIER HEIGHT FOR THE SILANEDIYL INSERTION REACTION SIH2+H2-]SIH4. JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, (14), 785-786. doi:10.1039/c39830000785

SAEBO, S., RADOM, L., & SCHAEFER, H. F. (1983). THE WEAKLY EXOTHERMIC REARRANGEMENT OF METHOXY RADICAL (CH3O) TO THE HYDROXYMETHYL RADICAL (CH2OH). JOURNAL OF CHEMICAL PHYSICS, 78(2), 845-853. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1983PY43700034&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

RAINE, G. P., SCHAEFER, H. F., & HADDON, R. C. (1983). THE DIMERS OF CARBON-MONOXIDE AND CARBON MONOSULFIDE - CHEMICALLY BOUND TRIPLET ELECTRONIC GROUND-STATES. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 105(2), 194-198. doi:10.1021/ja00340a009

BAGUS, P. S., SCHAEFER, H. F., & BAUSCHLICHER, C. W. (1983). THE CONVERGENCE OF THE CLUSTER MODEL FOR THE STUDY OF CHEMISORPTION - BE36H. JOURNAL OF CHEMICAL PHYSICS, 78(3), 1390-1395. doi:10.1063/1.444880

FOX, D. J., & SCHAEFER, H. F. (1983). TERMINAL VS BRIDGE BONDING OF METHYLENE TO METAL SYSTEMS - AL2CH2 AS A MODEL SYSTEM. JOURNAL OF CHEMICAL PHYSICS, 78(1), 328-338. doi:10.1063/1.444505

FITZGERALD, G., & SCHAEFER, H. F. (1983). STRUCTURES, ENERGETICS AND VIBRATIONAL FREQUENCIES OF CYCLOPROPYNE. ISRAEL JOURNAL OF CHEMISTRY, 23(1), 93-96. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1983RP31300012&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

BICERANO, J., SCHAEFER, H. F., & MILLER, W. H. (1983). STRUCTURE AND TUNNELING DYNAMICS OF MALONALDEHYDE - A THEORETICAL-STUDY. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 105(9), 2550-2553. doi:10.1021/ja00347a005

VINCENT, M. A., & SCHAEFER, H. F. (1983). SOME UNEXPECTED RELATIONSHIPS BETWEEN 1ST, 2ND AND 3RD DERIVATIVE ELECTRON REPULSION INTEGRALS FOR DIATOMIC AND TRIATOMIC-MOLECULES. THEORETICA CHIMICA ACTA, 64(1), 21-26. doi:10.1007/BF00554149

FITZGERALD, G., SAXE, P., & SCHAEFER, H. F. (1983). SINGLET CYCLOBUTYNE - A RELATIVE MINIMUM ON THE C4H4 POTENTIAL-ENERGY HYPERSURFACE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 105(4), 690-695. doi:10.1021/ja00342a002

VINCENT, M. A., SAXE, P., & SCHAEFER, H. F. (1983). ROTATIONAL INVARIANCE IN ANALYTIC 1ST, 2ND AND 3RD ENERGY DERIVATIVE STUDIES IN MOLECULAR ELECTRONIC-STRUCTURE THEORY. CHEMICAL PHYSICS LETTERS, 94(4), 351-354. doi:10.1016/0009-2614(83)80742-8

YAMAGUCHI, Y., GAW, J. F., & SCHAEFER, H. F. (1983). MOLECULAR CLUSTERING ABOUT A POSITIVE-ION - STRUCTURES, ENERGETICS, AND VIBRATIONAL FREQUENCIES OF THE PROTONATED HYDROGEN CLUSTERS H-3+, H-5+, H-7+, AND H-9+. JOURNAL OF CHEMICAL PHYSICS, 78(6), 4074-4085. doi:10.1063/1.445135

VINCENT, M. A., SCHAEFER, H. F., SCHIER, A., & SCHMIDBAUR, H. (1983). MOLECULAR AND ELECTRONIC-STRUCTURE OF PHOSPHONIUM CYCLOPROPYLIDE (H3P=C(CH2)2) - A THEORETICAL-STUDY. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 105(12), 3806-3811. doi:10.1021/ja00350a010

COLVIN, M. E., RAINE, G. P., SCHAEFER, H. F., & DUPUIS, M. (1983). INFRARED INTENSITIES OF H3O+, H2DO+, HD2O+, AND D3O+. JOURNAL OF CHEMICAL PHYSICS, 79(3), 1551-1552. doi:10.1063/1.445953

RAGHAVACHARI, K., HADDON, R. C., SCHLEYER, P. V., & SCHAEFER, H. F. (1983). EFFECTS OF ELECTRON CORRELATION ON THE ENERGIES OF 2-NORBORNYL CATION STRUCTURES - EVALUATION OF THE NON-CLASSICAL STABILIZATION ENERGY. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 105(18), 5915-5917. doi:10.1021/ja00356a034

SAXE, P., & SCHAEFER, H. F. (1983). CYCLIC D6H HEXAAZABENZENE - A RELATIVE MINIMUM ON THE N-6 POTENTIAL-ENERGY HYPERSURFACE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 105(7), 1760-1764. doi:10.1021/ja00345a010

YAMAGUCHI, Y., OSAMURA, Y., FITZGERALD, G., & SCHAEFER, H. F. (1983). ANALYTIC FORCE-CONSTANTS FOR POST-HARTREE-FOCK WAVE-FUNCTIONS - THE SIMPLEST CASE. JOURNAL OF CHEMICAL PHYSICS, 78(3), 1607-1608. doi:10.1063/1.444852

FOX, D. J., OSAMURA, Y., HOFFMANN, M. R., GAW, J. F., FITZGERALD, G., YAMAGUCHI, Y., & SCHAEFER, H. F. (1983). ANALYTIC ENERGY 2ND DERIVATIVES FOR GENERAL CORRELATED WAVEFUNCTIONS, INCLUDING A SOLUTION OF THE 1ST-ORDER COUPLED-PERTURBED CONFIGURATION-INTERACTION EQUATIONS. CHEMICAL PHYSICS LETTERS, 102(1), 17-19. doi:10.1016/0009-2614(83)80648-4

YAMAGUCHI, Y., OSAMURA, Y., & SCHAEFER, H. F. (1983). ANALYTIC ENERGY 2ND DERIVATIVES FOR 2-CONFIGURATION SELF-CONSISTENT-FIELD WAVE-FUNCTIONS - APPLICATION TO TWISTED ETHYLENE AND TO THE TRIMETHYLENE DIRADICAL. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 105(26), 7506-7511. doi:10.1021/ja00364a004

OSAMURA, Y., YAMAGUCHI, Y., SAXE, P., FOX, D. J., VINCENT, M. A., & SCHAEFER, H. F. (1983). ANALYTIC 2ND DERIVATIVE TECHNIQUES FOR SELF-CONSISTENT-FIELD WAVE-FUNCTIONS - A NEW APPROACH TO THE SOLUTION OF THE COUPLED PERTURBED HARTREE-FOCK EQUATIONS. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 12(AUG), 183-196. doi:10.1016/0166-1280(83)85019-2

OSAMURA, Y., YAMAGUCHI, Y., SAXE, P., VINCENT, M. A., GAW, J. F., & SCHAEFER, H. F. (1982). UNIFIED THEORETICAL TREATMENT OF ANALYTIC 1ST AND 2ND ENERGY DERIVATIVES IN OPEN-SHELL HARTREE-FOCK THEORY. CHEMICAL PHYSICS, 72(1-2), 131-139. doi:10.1016/0301-0104(82)87073-0

SCHAEFER, H. F. (1982). THE SILICON CARBON DOUBLE-BOND - A HEALTHY RIVALRY BETWEEN THEORY AND EXPERIMENT. ACCOUNTS OF CHEMICAL RESEARCH, 15(9), 283-290. doi:10.1021/ar00081a003

SAXE, P., FOX, D. J., SCHAEFER, H. F., & HANDY, N. C. (1982). THE SHAPE-DRIVEN GRAPHICAL UNITARY-GROUP APPROACH TO THE ELECTRON CORRELATION-PROBLEM - APPLICATION TO THE ETHYLENE MOLECULE. JOURNAL OF CHEMICAL PHYSICS, 77(11), 5584-5592. doi:10.1063/1.443765

SAXE, P., HANDY, N. C., FOX, D. J., & SCHAEFER, H. F. (1982). THE SHAPE DRIVEN GRAPHICAL UNITARY-GROUP APPROACH - AN OPEN-ENDED DIRECT CI METHOD. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 183(MAR), 150-PHYS. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1982NE14302506&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

YAMAGUCHI, Y., GAW, J. F., & SCHAEFER, H. F. (1982). STUDIES OF HYDROGEN CLUSTERS HN+ (N=3,5,7,9) BY THE CONFIGURATION-INTERACTION GRADIENT TECHNIQUE. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 183(MAR), 162-PHYS. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1982NE14302518&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

KIM, K. S., SO, S. P., & SCHAEFER, H. F. (1982). STRUCTURE AND ENERGETICS OF REALISTIC CARBYNES - (CARBOHYDROXY) CARBYNE (HOCOC-). JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 104(6), 1457-1461. doi:10.1021/ja00370a001

SCHAEFER, H. F., & VINCENT, M. A. (1982). MOLECULAR-ORBITAL STUDY OF CH2LIF. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 183(MAR), 160-PHYS. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1982NE14302516&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

VINCENT, M. A., & SCHAEFER, H. F. (1982). ISOMERIC STRUCTURES OF CH2LIF, THE PROTOTYPE CARBENOID. JOURNAL OF CHEMICAL PHYSICS, 77(12), 6103-6108. doi:10.1063/1.443855

VINCENT, M. A., YOSHIOKA, Y., & SCHAEFER, H. F. (1982). HIGH-SPIN ELECTRONIC STATES OF THE EXPERIMENTALLY OBSERVED MOLECULAR-IONS MNCH2+ AND CRCH2+. JOURNAL OF PHYSICAL CHEMISTRY, 86(20), 3905-3906. doi:10.1021/j100217a002

OSAMURA, Y., YAMAGUCHI, Y., & SCHAEFER, H. F. (1982). GENERALIZATION OF ANALYTIC CONFIGURATION-INTERACTION (CI) GRADIENT TECHNIQUES FOR POTENTIAL-ENERGY HYPERSURFACES, INCLUDING A SOLUTION TO THE COUPLED PERTURBED HARTREE-FOCK EQUATIONS FOR MULTICONFIGURATION SCF MOLECULAR WAVE-FUNCTIONS. JOURNAL OF CHEMICAL PHYSICS, 77(1), 383-390. doi:10.1063/1.443617

RAINE, G. P., SCHAEFER, H. F., & HANDY, N. C. (1982). EQUILIBRIUM GEOMETRIES AND VIBRATIONAL FREQUENCIES FOR O2H+. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 183(MAR), 158-PHYS. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1982NE14302514&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

KIM, K. S., & SCHAEFER, H. F. (1982). ELECTRON CORRELATION-EFFECTS ON THE ELECTRONIC-STRUCTURE, GEOMETRY AND VIBRATIONAL FREQUENCIES OF THE GROUND-STATE OF HCCN. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 183(MAR), 153-PHYS. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1982NE14302509&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

GODDARD, J. D., OSAMURA, Y., & SCHAEFER, H. F. (1982). COMPLETE THEORETICAL STRUCTURES FOR THE CLASSICAL AND NON-CLASSICAL FORMS OF THE 2-NORBORNYL CATION AND FOR EDGE-PROTONATED NORTRICYCLENE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 104(12), 3258-3262. doi:10.1021/ja00376a002

SAXE, P., YAMAGUCHI, Y., & SCHAEFER, H. F. (1982). CLOSED AND OPEN-SHELL SCF 2ND DERIVATIVES. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 183(MAR), 159-PHYS. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1982NE14302515&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

SCHAEFER, H. F. (1982). ANALYTIC ENERGY 2ND DERIVATIVES IN MOLECULAR ELECTRONIC-STRUCTURE THEORY. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 184(SEP), 121-ORGN. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1982QG97901692&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

SAXE, P., YAMAGUCHI, Y., & SCHAEFER, H. F. (1982). ANALYTIC 2ND DERIVATIVES IN RESTRICTED HARTREE-FOCK THEORY - A METHOD FOR HIGH-SPIN OPEN-SHELL MOLECULAR WAVE-FUNCTIONS. JOURNAL OF CHEMICAL PHYSICS, 77(11), 5647-5654. doi:10.1063/1.443771

FITZGERALD, G., & SCHAEFER, H. F. (1982). ABINITIO STUDIES OF THE CYCLOBUTYNE MOLECULE. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 183(MAR), 149-PHYS. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1982NE14302505&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

OSAMURA, Y., SCHAEFER, H. F., GRAY, S. K., & MILLER, W. H. (1981). VINYLIDENE - A VERY SHALLOW MINIMUM ON THE C2H2 POTENTIAL-ENERGY SURFACE - STATIC AND DYNAMICAL CONSIDERATIONS. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 103(8), 1904-1907. doi:10.1021/ja00398a005

GRAY, S. K., MILLER, W. H., YAMAGUCHI, Y., & SCHAEFER, H. F. (1981). TUNNELING IN THE UNIMOLECULAR DECOMPOSITION OF FORMALDEHYDE - A MORE QUANTITATIVE STUDY. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 103(8), 1900-1904. doi:10.1021/ja00398a004

OSAMURA, Y., & SCHAEFER, H. F. (1981). TOWARD THE SPECTROSCOPIC IDENTIFICATION OF VINYLIDENE H2C=C-. CHEMICAL PHYSICS LETTERS, 79(3), 412-415. doi:10.1016/0009-2614(81)85004-X

YOSHIOKA, Y., & SCHAEFER, H. F. (1981). THEORETICAL-STUDIES OF THE 1,2-HYDROGEN SHIFT .11. THE CONTROVERSIAL BARRIER HEIGHT BETWEEN SILAETHYLENE AND METHYLSILYLENE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 103(24), 7366-7367. doi:10.1021/ja00414a069

YOSHIOKA, Y., SCHAEFER, H. F., & JORDAN, K. D. (1981). THEORETICAL INVESTIGATION OF THE ELECTRON-AFFINITY OF CO2. JOURNAL OF CHEMICAL PHYSICS, 75(2), 1040-1041. doi:10.1063/1.442071

YOSHIOKA, Y., GODDARD, J. D., & SCHAEFER, H. F. (1981). THEORETICAL CHALLENGE TO THE EXPERIMENTALLY DETERMINED GEOMETRICAL STRUCTURE OF DIMETHYLSILAETHYLENE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 103(9), 2452-2453. doi:10.1021/ja00399a071

OSAMURA, Y., GODDARD, J. D., SCHAEFER, H. F., & KIM, K. S. (1981). NEAR DEGENERATE REARRANGEMENT BETWEEN THE RADICAL CATIONS OF FORMALDEHYDE AND HYDROXYMETHYLENE. JOURNAL OF CHEMICAL PHYSICS, 74(1), 617-621. doi:10.1063/1.440818

SAXE, P., SCHAEFER, H. F., & HANDY, N. C. (1981). METHYLENE SINGLET-TRIPLET SEPARATION - AN EXPLICIT VARIATIONAL TREATMENT OF MANY-BODY CORRELATION-EFFECTS. JOURNAL OF PHYSICAL CHEMISTRY, 85(7), 745-747. doi:10.1021/j150607a001

CHEN, M. M. L., WETMORE, R. W., & SCHAEFER, H. F. (1981). MECHANISM OF THE H + O-3 REACTION. JOURNAL OF CHEMICAL PHYSICS, 74(5), 2938-2944. doi:10.1063/1.441416

LAIDIG, W. D., & SCHAEFER, H. F. (1981). LARGE MULTI-CONFIGURATION SELF-CONSISTENT-FIELD WAVE-FUNCTIONS FOR THE OZONE MOLECULE. JOURNAL OF CHEMICAL PHYSICS, 74(6), 3411-3414. doi:10.1063/1.441494

OSAMURA, Y., & SCHAEFER, H. F. (1981). INTERNAL-ROTATION BARRIER AND TRANSITION-STATE FOR GLYOXAL. JOURNAL OF CHEMICAL PHYSICS, 74(8), 4576-4580. doi:10.1063/1.441646

HOFFMANN, M. R., & SCHAEFER, H. F. (1981). HYDROXYCARBENE (HCOH) AND PROTONATED FORMALDEHYDE - 2 POTENTIALLY OBSERVABLE INTER-STELLAR MOLECULES. ASTROPHYSICAL JOURNAL, 249(2), 563-565. doi:10.1086/159315

SPANGLER, D., WENDOLOSKI, J. J., DUPUIS, M., CHEN, M. M. L., & SCHAEFER, H. F. (1981). GEOMETRY AND ELECTRONIC-STRUCTURE OF (CO)3NICH2 - A MODEL TRANSITION-METAL CARBENE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 103(14), 3985-3990. doi:10.1021/ja00404a004

GODDARD, J. D., YAMAGUCHI, Y., & SCHAEFER, H. F. (1981). FEATURES OF THE H2CO POTENTIAL-ENERGY HYPERSURFACE PERTINENT TO FORMALDEHYDE PHOTO-DISSOCIATION. JOURNAL OF CHEMICAL PHYSICS, 75(7), 3459-3465. doi:10.1063/1.442455

SAXE, P., SCHAEFER, H. F., & HANDY, N. C. (1981). EXACT SOLUTION (WITHIN A DOUBLE-ZETA BASIS SET) OF THE SCHRODINGER ELECTRONIC EQUATION FOR WATER. CHEMICAL PHYSICS LETTERS, 79(2), 202-204. doi:10.1016/0009-2614(81)80187-X

DECASTRO, S. C., & SCHAEFER, H. F. (1981). ELECTRONIC-STRUCTURE OF THE N4+ MOLECULAR ION. JOURNAL OF CHEMICAL PHYSICS, 74(1), 550-558. doi:10.1063/1.440808

VINCENT, M. A., & SCHAEFER, H. F. (1981). DIBORANE(4) (B2H4) - THE BORON HYDRIDE ANALOG OF ETHYLENE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 103(19), 5677-5680. doi:10.1021/ja00409a008

PITZER, R. M., GODDARD, J. D., & SCHAEFER, H. F. (1981). BIS(CYCLOBUTADIENE)NICKEL - GEOMETRICAL AND ELECTRONIC-STRUCTURE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 103(19), 5681-5685. doi:10.1021/ja00409a009

SCHAEFER, H. F. (1981). APPROACHING THE HARTREE-FOCK LIMIT FOR ORGANOTRANSITION METAL-COMPLEXES. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 1(2), 117-135. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1981LR09800001&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

YOSHIOKA, Y., GODDARD, J. D., & SCHAEFER, H. F. (1981). ANALYTIC CONFIGURATION-INTERACTION GRADIENT STUDIES OF SH4, SULFURANE. JOURNAL OF CHEMICAL PHYSICS, 74(3), 1855-1863. doi:10.1063/1.441275

OSAMURA, Y., YAMAGUCHI, Y., & SCHAEFER, H. F. (1981). ANALYTIC CONFIGURATION-INTERACTION (CL) GRADIENT TECHNIQUES FOR POTENTIAL-ENERGY HYPERSURFACES - A METHOD FOR OPENSHELL MOLECULAR WAVE-FUNCTIONS. JOURNAL OF CHEMICAL PHYSICS, 75(6), 2919-2922. doi:10.1063/1.442381

OSAMURA, Y., SCHAEFER, H. F., DUPUIS, M., & LESTER, W. A. (1981). A UNIMOLECULAR REACTION ABC-]A+B+C INVOLVING 3 PRODUCT MOLECULES AND A SINGLE TRANSITION-STATE - PHOTO-DISSOCIATION OF GLYOXAL - HCOHCO-]H2+CO+CO. JOURNAL OF CHEMICAL PHYSICS, 75(12), 5828-5836. doi:10.1063/1.442031

CASIDA, M. E., CHEN, M. M. L., MACGREGOR, R. D., & SCHAEFER, H. F. (1980). WALSH RULES AND THE SMALL BOND ANGLE STATES OF TRIATOMIC DIHYDRIDE MOLECULES. ISRAEL JOURNAL OF CHEMISTRY, 19(1-4), 127-131. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1980JR84400012&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

DEMUYNCK, J., FOX, D. J., YAMAGUCHI, Y., & SCHAEFER, H. F. (1980). TRIPLET METHYLNITRENE - AN INDEFINITELY STABLE SPECIES IN THE ABSENCE OF COLLISIONS. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 102(20), 6204-6207. doi:10.1021/ja00540a005

SAXE, P., YAMAGUCHI, Y., PULAY, P., & SCHAEFER, H. F. (1980). TRANSITION-STATE VIBRATIONAL ANALYSIS FOR THE METHYL ISOCYANIDE REARRANGEMENT, CH3NC-]CH3CN. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 102(11), 3718-3723. doi:10.1021/ja00531a009

SCHAEFER, H. F. (1980). THEORETICAL-STUDIES OF CHEMISORPTION AND MODEL ORGANOMETALLIC COMPOUNDS. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 179(MAR), 170-INOR. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1980JJ81301079&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

FOX, D. J., RAY, D., RUBESIN, P. C., & SCHAEFER, H. F. (1980). THE PROTOTYPE ALUMINUM-CARBON SINGLE, DOUBLE, AND TRIPLE BONDS - AL-CH3, AL=CH2, AND AL=CH. JOURNAL OF CHEMICAL PHYSICS, 73(7), 3246-3254. doi:10.1063/1.440519

RADOM, L., SCHAEFER, H. F., & VINCENT, M. A. (1980). THE C7H6 ISOMERS - CYCLOHEPTATRIENYLIDENE AND PHENYLCARBENE. NOUVEAU JOURNAL DE CHIMIE-NEW JOURNAL OF CHEMISTRY, 4(6), 411-415. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1980JX50300012&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

LAIDIG, W. D., & SCHAEFER, H. F. (1980). SOME CHARACTERISTICS OF THE INTRAVALENCE TRIPLET-TRIPLET ELECTRONIC-TRANSITION IN HCN. JOURNAL OF CHEMICAL PHYSICS, 73(3), 1470-1472. doi:10.1063/1.440222

GRAY, S. K., MILLER, W. H., YAMAGUCHI, Y., & SCHAEFER, H. F. (1980). REACTION-PATH HAMILTONIAN - TUNNELING EFFECTS IN THE UNIMOLECULAR ISOMERIZATION HNC-]HCN. JOURNAL OF CHEMICAL PHYSICS, 73(6), 2733-2739. doi:10.1063/1.440494

KOMORNICKI, A., GODDARD, J. D., & SCHAEFER, H. F. (1980). REACTION OF ACETYLENE WITH FULMINIC ACID - PROTOTYPE 1,3-DIPOLAR CYCLOADDITION. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 102(6), 1763-1769. doi:10.1021/ja00526a001

CHEN, M. M. L., & SCHAEFER, H. F. (1980). POTENTIAL-ENERGY SURFACE FOR THE LI+HF-]LIF+H REACTION. JOURNAL OF CHEMICAL PHYSICS, 72(8), 4376-4393. doi:10.1063/1.439728

LAIDIG, W. D., SAXE, P., & SCHAEFER, H. F. (1980). MULTICONFIGURATION SELF-CONSISTENT-FIELD STUDY OF THE IMPORTANCE OF TRIPLY AND QUADRUPLY EXCITED ELECTRONIC CONFIGURATIONS IN THE WATER MOLECULE. JOURNAL OF CHEMICAL PHYSICS, 73(4), 1765-1769. doi:10.1063/1.440312

GODDARD, J. D., YOSHIOKA, Y., & SCHAEFER, H. F. (1980). METHYLSILYLENE, SILAETHYLENE, AND SILYLMETHYLENE - ENERGIES, STRUCTURES, AND UNIMOLECULAR REACTIVITIES. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 102(26), 7644-7650. doi:10.1021/ja00546a004

BROOKS, B. R., LAIDIG, W. D., SAXE, P., HANDY, N. C., & SCHAEFER, H. F. (1980). LOOP-DRIVEN GRAPHICAL UNITARY GROUP-APPROACH - POWERFUL METHOD FOR THE VARIATIONAL DESCRIPTION OF ELECTRON CORRELATION. PHYSICA SCRIPTA, 21(3-4), 312-322. doi:10.1088/0031-8949/21/3-4/013

SCHAEFER, H. F. (1980). HOW MUCH DO WE REALLY WANT TO KNOW ABOUT POTENTIAL-ENERGY SURFACES INVOLVING MORE THAN 3 ATOMS. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 180(AUG), 132-PHYS. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1980LG43300898&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

KIM, K. S., & SCHAEFER, H. F. (1980). GEOMETRIC ISOMERISM IN TRIPLET CARBENES - CARBOHYDROXYCARBENE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 102(16), 5389-5390. doi:10.1021/ja00536a045

DEMUYNCK, J., & SCHAEFER, H. F. (1980). GAS-PHASE STRUCTURE OF TRANSITION-METAL DIHYDRIDES. JOURNAL OF CHEMICAL PHYSICS, 72(1), 311-315. doi:10.1063/1.438849

SO, S. P., WETMORE, R. W., & SCHAEFER, H. F. (1980). EXCITED SINGLET ELECTRONIC STATES OF ACETYLENE - CIS AND TRANS STRUCTURES AND ENERGETICS. JOURNAL OF CHEMICAL PHYSICS, 73(11), 5706-5710. doi:10.1063/1.440049

WETMORE, R. W., SCHAEFER, H. F., HIBERTY, P. C., & BRAUMAN, J. I. (1980). DIPOLE-SUPPORTED STATES - A VERY LOW-LYING EXCITED-STATE OF ACETALDEHYDE ENOLATE ANION. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 102(17), 5470-5473. doi:10.1021/ja00537a007

SAXE, P., & SCHAEFER, H. F. (1980). CAN CYCLOPROPYNE REALLY BE MADE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 102(9), 3239-3240. doi:10.1021/ja00529a057

BROOKS, B. R., LAIDIG, W. D., SAXE, P., GODDARD, J. D., YAMAGUCHI, Y., & SCHAEFER, H. F. (1980). ANALYTIC GRADIENTS FROM CORRELATED WAVE-FUNCTIONS VIA THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH. JOURNAL OF CHEMICAL PHYSICS, 72(8), 4652-4653. doi:10.1063/1.439707

YAMAGUCHI, Y., & SCHAEFER, H. F. (1980). A SYSTEMATIC THEORETICAL-STUDY OF HARMONIC VIBRATIONAL FREQUENCIES - THE AMMONIUM ION NH-4(+) AND OTHER SIMPLE MOLECULES. JOURNAL OF CHEMICAL PHYSICS, 73(5), 2310-2318. doi:10.1063/1.440381

ALLEN, T. L., GODDARD, J. D., & SCHAEFER, H. F. (1980). A POSSIBLE ROLE FOR TRIPLET H2CN+ ISOMERS IN THE FORMATION OF HCN AND HNC IN INTER-STELLAR CLOUDS. JOURNAL OF CHEMICAL PHYSICS, 73(7), 3255-3263. doi:10.1063/1.440520

BROOKS, B. R., LAIDIG, W. D., SAXE, P., & SCHAEFER, H. F. (1980). A MULTICONFIGURATION SELF-CONSISTENT-FIELD FORMALISM UTILIZING THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH. JOURNAL OF CHEMICAL PHYSICS, 72(6), 3837-3838. doi:10.1063/1.439599

SWOPE, W. C., SCHAEFER, H. F., & YARKONY, D. R. (1980). A GENEALOGICAL ELECTRONIC COUPLING PROCEDURE INCORPORATING THE HARTREE-FOCK INTERACTING SPACE AND SUITABLE FOR DEGENERATE POINT GROUPS - APPLICATION TO EXCITED-STATES OF BH3. JOURNAL OF CHEMICAL PHYSICS, 73(1), 407-415. doi:10.1063/1.439889

Goddard, J. D., Handy, N. C., & III, S. H. F. (1979). Generalization of the Direct Configuration Interaction Method to the Hartree-Fock Interacting Space for Doublets, Quartets, and Open-Shell Singlets. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 16, 471. doi:10.1002/qua.560160847

SWOPE, W. C., LEE, Y. P., & SCHAEFER, H. F. (1979). SULFUR OXIDE - LOW-LYING BOUND MOLECULAR ELECTRONIC STATES OF SO. JOURNAL OF CHEMICAL PHYSICS, 71(9), 3761-3769. doi:10.1063/1.438783

BROOKS, B. R., & SCHAEFER, H. F. (1979). SUDDEN POLARIZATION - PYRAMIDALIZATION OF TWISTED ETHYLENE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 101(2), 307-311. doi:10.1021/ja00496a005

BENDER, C. F., RESCIGNO, T. N., SCHAEFER, H. F., & OREL, A. E. (1979). POTENTIAL-ENERGY CURVES FOR DIATOMIC ZINC AND CADMIUM. JOURNAL OF CHEMICAL PHYSICS, 71(3), 1122-1127. doi:10.1063/1.438456

GODDARD, J. D., & SCHAEFER, H. F. (1979). PHOTO-DISSOCIATION OF FORMALDEHYDE - POTENTIAL-ENERGY SURFACE-FEATURES. JOURNAL OF CHEMICAL PHYSICS, 70(11), 5117-5134. doi:10.1063/1.437353

BROOKS, B. R., & SCHAEFER, H. F. (1979). GRAPHICAL UNITARY GROUP-APPROACH TO THE ELECTRON CORRELATION PROBLEM - METHODS AND PRELIMINARY APPLICATIONS. JOURNAL OF CHEMICAL PHYSICS, 70(11), 5092-5106. doi:10.1063/1.437351

GODDARD, J. D., HANDY, N. C., & SCHAEFER, H. F. (1979). GRADIENT TECHNIQUES FOR OPEN-SHELL RESTRICTED HARTREE-FOCK AND MULTICONFIGURATION SELF-CONSISTENT-FIELD METHODS. JOURNAL OF CHEMICAL PHYSICS, 71(4), 1525-1530. doi:10.1063/1.438494

CONRAD, M. P., PITZER, R. M., & SCHAEFER, H. F. (1979). GEOMETRICAL STRUCTURE AND ENERGETICS OF CLOSS DIRADICAL-1,3-CYCLOPENTADIYL. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 101(8), 2245-2246. doi:10.1021/ja00502a073

HANDY, N. C., GODDARD, J. D., & SCHAEFER, H. F. (1979). GENERALIZATION OF THE DIRECT CONFIGURATION INTERACTION METHOD TO THE HARTREE-FOCK INTERACTING SPACE FOR DOUBLETS, QUARTETS, AND OPEN-SHELL SINGLETS - APPLICATIONS TO NO2 AND NO2-. JOURNAL OF CHEMICAL PHYSICS, 71(1), 426-435. doi:10.1063/1.438087

HOOD, D. M., PITZER, R. M., & SCHAEFER, H. F. (1979). ELECTRONIC-STRUCTURE OF HOMOLEPTIC TRANSITION-METAL HYDRIDES - TIH4, VH4, CRH4, MNH4, FEH4, COH4, AND NIH4. JOURNAL OF CHEMICAL PHYSICS, 71(2), 705-712. doi:10.1063/1.438357

ZANDLER, M. E., GODDARD, J. D., & SCHAEFER, H. F. (1979). EFFECTS OF ELECTRON CORRELATION ON THE GEOMETRICAL STRUCTURE OF HCCN. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 101(5), 1072-1076. doi:10.1021/ja00499a002

SWOPE, W. C., LEE, Y. P., & SCHAEFER, H. F. (1979). DIATOMIC SULFUR - LOW-LYING BOUND MOLECULAR ELECTRONIC STATES OF S2. JOURNAL OF CHEMICAL PHYSICS, 70(2), 947-953. doi:10.1063/1.437484

PITZER, R. M., & SCHAEFER, H. F. (1979). CONFORMATIONAL PREFERENCES AND ELECTRONIC-STRUCTURES OF NI(C2H4)2 AND NI(C2H4)3. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 101(24), 7176-7183. doi:10.1021/ja00518a009

TRENARY, M., CASIDA, M. E., BROOKS, B. R., & SCHAEFER, H. F. (1979). 3 ISOMERS OF THE AL-C2H2 SYSTEM. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 101(6), 1638-1639. doi:10.1021/ja00500a067

SCHAEFER, H. F. (1979). 1,2 HYDROGEN SHIFT - COMMON VEHICLE FOR THE DISAPPEARANCE OF EVANESCENT MOLECULAR-SPECIES. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, (APR), 66. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1979GN80601086&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

SCHAEFER, H. F. (1979). 1,2 HYDROGEN SHIFT - COMMON VEHICLE FOR THE DISAPPEARANCE OF EVANESCENT MOLECULAR-SPECIES. ACCOUNTS OF CHEMICAL RESEARCH, 12(8), 288-296. doi:10.1021/ar50140a004

LAIDIG, W. D., & SCHAEFER, H. F. (1979). 1,1-DILITHIOETHYLENE - GROUND-STATE TRIPLET OLEFIN WITH NEARLY FREE ROTATION ABOUT THE DOUBLE-BOND. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 101(24), 7184-7188. doi:10.1021/ja00518a010

DYKSTRA, C. E., & SCHAEFER, H. F. (1978). VINYLIDENE-ACETYLENE REARRANGEMENT - SELF-CONSISTENT ELECTRON PAIRS STUDY OF A MODEL UNIMOLECULAR REACTION. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 100(5), 1378-1382. doi:10.1021/ja00473a009

DYKSTRA, C. E., GAYLORD, A. S., GWINN, W. D., SWOPE, W. C., & SCHAEFER, H. F. (1978). UNCOUPLED SYMMETRIC STRETCHING FREQUENCY OF H-3(+). JOURNAL OF CHEMICAL PHYSICS, 68(8), 3951-3952. doi:10.1063/1.436175

WETMORE, R. W., & SCHAEFER, H. F. (1978). TRIPLET ELECTRONIC STATES OF ACETYLENE - CIS AND TRANS STRUCTURES AND ENERGETICS. JOURNAL OF CHEMICAL PHYSICS, 69(4), 1648-1654. doi:10.1063/1.436740

LAIDIG, W. D., & SCHAEFER, H. F. (1978). STRUCTURES AND ENERGETICS OF PLANAR AND TETRAHEDRAL DILITHIOMETHANE - NEAR DEGENERACY OF SINGLET AND TRIPLET ELECTRONIC STATES. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 100(18), 5972-5973. doi:10.1021/ja00486a075

MAHAN, B. H., SCHAEFER, H. F., & UNGEMACH, S. R. (1978). SOME FEATURES OF POTENTIAL-ENERGY SURFACES FOR F+ + H-2 ION-MOLECULE REACTION. JOURNAL OF CHEMICAL PHYSICS, 68(2), 781-782. doi:10.1063/1.435755

HOOD, D. M., & SCHAEFER, H. F. (1978). SINGLET-TRIPLET ENERGY SEPARATION FOR SILAETHYLENE. JOURNAL OF CHEMICAL PHYSICS, 68(6), 2985-2986. doi:10.1063/1.436055

CONRAD, M. P., & SCHAEFER, H. F. (1978). ROLE OF DIFFERENT ISOMERS OF H2CN+ ION IN FORMATION OF INTER-STELLAR HCN AND HNC. NATURE, 274(5670), 456-457. doi:10.1038/274456a0

SCHAEFER, H. F., BENDER, C. F., BAUSCHLICHER, C. W., DYKSTRA, C. E., & CONRAD, M. P. (1978). REACTIONS OF METHYLENE AND OTHER SIMPLE CARBENES. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 176(SEP), 103. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1978FL88302083&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

HOOD, D. M., SCHAEFER, H. F., & PITZER, R. M. (1978). PLANAR A-3(2)' - ORTHOGONAL B-1(1) ENERGY SEPARATION FOR TRIMETHYLENEMETHANE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 100(25), 8009-8010. doi:10.1021/ja00493a040

BROOKS, B. R., & SCHAEFER, H. F. (1978). N(1AG), T(3B1U), AND V(1B1U) STATES OF VERTICAL ETHYLENE. JOURNAL OF CHEMICAL PHYSICS, 68(11), 4839-4847. doi:10.1063/1.435637

BAUSCHLICHER, C. W., BAGUS, P. S., & SCHAEFER, H. F. (1978). MODEL STUDY IN CHEMISORPTION - MOLECULAR-ORBITAL CLUSTER THEORY FOR ATOMIC-HYDROGEN ON BE(0001). IBM JOURNAL OF RESEARCH AND DEVELOPMENT, 22(3), 213-234. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1978FA23700002&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

LUCCHESE, R. R., & SCHAEFER, H. F. (1978). METAL-CARBENE COMPLEXES AND POSSIBLE ROLE OF HYDROXY-CARBENE IN FORMALDEHYDE LASER PHOTOCHEMISTRY. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 100(1), 298-299. doi:10.1021/ja00469a059

BENDER, C. F., & SCHAEFER, H. F. (1978). IONIC EXCITED-STATES OF NE2F. CHEMICAL PHYSICS LETTERS, 53(1), 27-30. doi:10.1016/0009-2614(78)80381-9

LUCCHESE, R. R., & SCHAEFER, H. F. (1978). FORMULATION OF DIRECT CONFIGURATION INTERACTION METHOD FOR TRIPLET SPIN STATES - APPLICATIONS TO GLYOXAL. JOURNAL OF CHEMICAL PHYSICS, 68(2), 769-774. doi:10.1063/1.435751

LUCCHESE, R. R., SCHAEFER, H. F., RODWELL, W. R., & RADOM, L. (1978). FLUORINE PEROXIDE (FOOF) - PROBLEM MOLECULE FOR THEORETICAL STRUCTURAL PREDICTIONS. JOURNAL OF CHEMICAL PHYSICS, 68(5), 2507-2508. doi:10.1063/1.435978

HOOD, D. M., PITZER, R. M., & SCHAEFER, H. F. (1978). EQUILIBRIUM GEOMETRY OF TRIMETHYLENEMETHANE AND ABSENCE OF AN ADJACENT SECONDARY MINIMUM ON TRIPLET POTENTIAL-ENERGY SURFACE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 100(7), 2227-2228. doi:10.1021/ja00475a041

TRENARY, M., SCHAEFER, H. F., & KOLLMAN, P. A. (1978). ELECTRONIC-STRUCTURE OF LI-H2O AND RELATED NEUTRAL MOLECULAR COMPLEXES, INCLUDING AL-H2O. JOURNAL OF CHEMICAL PHYSICS, 68(9), 4047-4050. doi:10.1063/1.436305

LUCCHESE, R. R., CONRAD, M. P., & SCHAEFER, H. F. (1978). CORRELATED WAVEFUNCTIONS FOR WATER MOLECULE. JOURNAL OF CHEMICAL PHYSICS, 68(11), 5292-5294. doi:10.1063/1.435601

BROOKS, B. R., & SCHAEFER, H. F. (1978). BERKELEY-SYSTEM .3. GENERAL CONFIGURATION-INTERACTION METHODS FOR OPEN-SHELL MOLECULAR ELECTRONIC STATES. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 14(5), 603-612. doi:10.1002/qua.560140507

LUCCHESE, R. R., BROOKS, B. R., MEADOWS, J. H., SWOPE, W. C., & SCHAEFER, H. F. (1978). BERKELEY - OPEN ENDED CONFIGURATION INTERACTION (CL) PROGRAM DESIGNED FOR MINICOMPUTERS. JOURNAL OF COMPUTATIONAL PHYSICS, 26(2), 243-251. doi:10.1016/0021-9991(78)90095-5

CONRAD, M. P., & SCHAEFER, H. F. (1978). ABSENCE OF AN ENERGETICALLY VIABLE PATHWAY FOR TRIPLET 1,2 HYDROGEN SHIFTS - A THEORETICAL-STUDY OF VINYLIDENE-ACETYLENE ISOMERIZATION. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 100(25), 7820-7823. doi:10.1021/ja00493a006

JEMMIS, E. D., ALEXANDRATOS, S., SCHLEYER, P. V., STREITWIESER, A., & SCHAEFER, H. F. (1978). ABINITIO SCF-MO STUDY OF CYCLOPENTADIENYLBERYLLIUM HYDRIDE AND OF BERYLLOCENE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 100(18), 5695-5700. doi:10.1021/ja00486a018

UNGEMACH, S. R., SCHAEFER, H. F., & LIU, B. (1977). THEORETICAL DIPOLE-MOMENT FUNCTION OF X1SIGMA+ STATE OF HI. JOURNAL OF MOLECULAR SPECTROSCOPY, 66(1), 99-105. doi:10.1016/0022-2852(77)90325-3

BAUSCHLICHER, C. W., SCHAEFER, H. F., & BAGUS, P. S. (1977). STRUCTURE AND ENERGETICS OF SIMPLE CARBENES CH2, CHF, CHCL, CHBR, CF2, AND CCL2. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 99(22), 7106-7110. doi:10.1021/ja00464a002

SCHAEFER, H. F. (1977). STATUS OF ABINITIO MOLECULAR-STRUCTURE PREDICTIONS. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 174(SEP), 58. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1977EV24401957&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

BROOKS, B. R., & SCHAEFER, H. F. (1977). REACTIONS OF CARBYNES - POTENTIAL-ENERGY SURFACES FOR DOUBLET AND QUARTET METHYLIDYNE (CH) REACTIONS WITH MOLECULAR-HYDROGEN. JOURNAL OF CHEMICAL PHYSICS, 67(11), 5146-5151. doi:10.1063/1.434743

BENDER, C. F., MEADOWS, J. H., & SCHAEFER, H. F. (1977). POTENTIAL-ENERGY SURFACES FOR ION-MOLECULE REACTIONS - INTERSECTION OF 3A2 AND 2B1 SURFACES OF NH2+. FARADAY DISCUSSIONS, 62, 59-66. doi:10.1039/dc9776200059

TRENARY, M., SCHAEFER, H. F., & KOLLMAN, P. (1977). NOVEL CLASS OF MOLECULAR COMPLEXES - LI-NH3, LI-H2O, LI-HF, LI-H2S, NA-H2O, AND NA-HF. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 99(11), 3885-3886. doi:10.1021/ja00453a082

DYKSTRA, C. E., HERELD, M., LUCCHESE, R. R., SCHAEFER, H. F., & MEYER, W. (1977). MOLECULAR-STRUCTURE OF METHYL ANION CH-3(-) - INVESTIGATION OF EFFECTS OF ELECTRON CORRELATION USING THEORY OF SELF-CONSISTENT ELECTRON PAIRS (SCEP). JOURNAL OF CHEMICAL PHYSICS, 67(9), 4071-4075. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1977EC15800031&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

BROOKS, B. R., & SCHAEFER, H. F. (1977). MODEL TRANSITION METAL-CARBENE SYSTEM MNCH2. MOLECULAR PHYSICS, 34(1), 193-213. doi:10.1080/00268977700101631

SWOPE, W. C., & SCHAEFER, H. F. (1977). MODEL STUDIES OF PI-BONDED ORGANOMETALLIC SYSTEMS MN-C2H2 AND MN-C2H4. MOLECULAR PHYSICS, 34(4), 1037-1048. doi:10.1080/00268977700102331

SCHAEFER, H. F., & MILLER, W. H. (1977). LARGE-SCALE SCIENTIFIC COMPUTATION VIA MINICOMPUTER. COMPUTERS & CHEMISTRY, 1(2), 85-90. doi:10.1016/0097-8485(77)80004-1

DYKSTRA, C. E., & SCHAEFER, H. F. (1977). INSTRUCTIONAL APPROACH TO MOLECULAR ELECTRONIC-STRUCTURE THEORY. JOURNAL OF CHEMICAL EDUCATION, 54(5), 310-311. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1977DF63300030&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

SCHAEFER, H. F. (1977). FUZZY INTERFACE BETWEEN SURFACE-CHEMISTRY, HETEROGENEOUS CATALYSIS, AND ORGANOMETALLIC CHEMISTRY. ACCOUNTS OF CHEMICAL RESEARCH, 10(8), 287-293. doi:10.1021/ar50116a003

LUCCHESE, R. R., & SCHAEFER, H. F. (1977). EXTENSIVE CONFIGURATION INTERACTION STUDIES OF METHYLENE SINGLET-TRIPLET SEPARATION. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 99(20), 6765-6766. doi:10.1021/ja00462a054

LUCCHESE, R. R., SCHAEFER, H. F., & DYKSTRA, C. E. (1977). EXCITATION-ENERGIES OF N-]PI-STAR3A'' AND PI-]PI-STAR3A' STATES OF ACROLEIN. CHEMICAL PHYSICS LETTERS, 51(3), 600-602. doi:10.1016/0009-2614(77)85433-X

LUCCHESE, R. R., & SCHAEFER, H. F. (1977). ENERGY SEPARATION BETWEEN OPEN (C2V) AND CLOSED (D3H) FORMS OF OZONE. JOURNAL OF CHEMICAL PHYSICS, 67(2), 848-849. doi:10.1063/1.434854

DYKSTRA, C. E., LUCCHESE, R. R., & SCHAEFER, H. F. (1977). ELECTRON CORRELATION EFFECTS ON EXCITATION-ENERGIES OF LOWEST TRIPLET-STATES OF GLYOXAL. JOURNAL OF CHEMICAL PHYSICS, 67(6), 2422-2427. doi:10.1063/1.435214

LUCCHESE, R. R., & SCHAEFER, H. F. (1977). DICYANOCARBENE - TRIPLET AND SINGLET STRUCTURES AND ENERGETICS. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 99(1), 13-14. doi:10.1021/ja00443a003

BAUSCHLICHER, C. W., HABER, K., SCHAEFER, H. F., & BENDER, C. F. (1977). CONCERTED NON-LEAST-MOTION PATHWAY FOR SINGLET METHYLENE INSERTION REACTION CH2(1A1)+H2-]CH4. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 99(11), 3610-3614. doi:10.1021/ja00453a014

BELL, S., & SCHAEFER, H. F. (1977). ABINITIO SCF AND CL STUDIES OF 3 STATES OF NH2. JOURNAL OF CHEMICAL PHYSICS, 67(11), 5173-5177. doi:10.1063/1.434692

BAUSCHLICHER, C. W., BENDER, C. F., & SCHAEFER, H. F. (1976). TRANSITION-STATES FOR ABSTRACTION REACTIONS OF TRIPLET METHYLENE WITH HYDROGEN AND METHANE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 98(11), 3072-3074. doi:10.1021/ja00427a002

DYKSTRA, C. E., SCHAEFER, H. F., & MEYER, W. (1976). THEORY OF SELF-CONSISTENT ELECTRON PAIRS - COMPUTATIONAL METHODS AND PRELIMINARY APPLICATIONS. JOURNAL OF CHEMICAL PHYSICS, 65(7), 2740-2750. doi:10.1063/1.433418

BREWINGTON, R. B., BENDER, C. F., & SCHAEFER, H. F. (1976). TETRAHEDRAL BE-4. JOURNAL OF CHEMICAL PHYSICS, 64(2), 905-906. doi:10.1063/1.432203

ALEXANDRATOS, S., STREITWIESER, A., & SCHAEFER, H. F. (1976). SIMPLEST METALLOCENE - CYCLOPENTADIENYLLITHIUM. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 98(25), 7959-7962. doi:10.1021/ja00441a014

YARKONY, D. R., SCHAEFER, H. F., & BENDER, C. F. (1976). SELF-CONSISTENT-FIELD WAVEFUNCTIONS USING A SYMMETRY-RESTRICTED ANNIHILATION OF SINGLE-EXCITATIONS PROCEDURE. JOURNAL OF CHEMICAL PHYSICS, 64(3), 981-986. doi:10.1063/1.432292

SCHAEFER, H. F., BENDER, C. F., & RICHARDSON, J. H. (1976). PEROXY ISOMER OF NITROGEN-DIOXIDE. JOURNAL OF PHYSICAL CHEMISTRY, 80(18), 2035-2037. doi:10.1021/j100559a017

MEADOWS, J. H., & SCHAEFER, H. F. (1976). ONE-CONFIGURATION AND 2-CONFIGURATION HARTREE-FOCK LIMIT PREDICTIONS FOR SINGLET-TRIPLET SEPARATION IN METHYLENE AND SILYLENE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 98(15), 4383-4386. doi:10.1021/ja00431a006

UNGEMACH, S. R., & SCHAEFER, H. F. (1976). MOLECULAR-STRUCTURE OF CLF-2 AND CLF-4 RADICALS - THEORETICAL-STUDY. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 98(7), 1658-1662. doi:10.1021/ja00423a003

BASKIN, C. P., BENDER, C. F., LUCCHESE, R. R., BAUSCHLICHER, C. W., & SCHAEFER, H. F. (1976). MOLECULAR-STRUCTURE AND PROPERTIES OF CH3BEF AND CH3MGF. JOURNAL OF MOLECULAR STRUCTURE, 32(1), 125-131. doi:10.1016/0022-2860(76)80053-1

SCHAEFER, H. F. (1976). MOLECULAR ELECTRONIC-STRUCTURE THEORY - 1972-1975. ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 27, 261-290. doi:10.1146/annurev.pc.27.100176.001401

SWOPE, W. C., & SCHAEFER, H. F. (1976). MODEL ORGANOMETALLIC SYSTEMS - INTERACTION OF (SBE+)-S-2, (SBE)-S-1, AND (PBE)-P-3 WITH ACETYLENE AND ETHYLENE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 98(25), 7962-7967. doi:10.1021/ja00441a015

BAUSCHLICHER, C. W., SCHAEFER, H. F., & BENDER, C. F. (1976). LEAST-MOTION INSERTION REACTION CH-2A-1(1) + H-2-] CH-4 - THEORETICAL-STUDY OF A PROCESS FORBIDDEN BY ORBITAL SYMMETRY. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 98(7), 1653-1658. doi:10.1021/ja00423a002

DYKSTRA, C. E., & SCHAEFER, H. F. (1976). EXCITED ELECTRONIC STATES OF KETENE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 98(10), 2689-2695. doi:10.1021/ja00426a001

DYKSTRA, C. E., & SCHAEFER, H. F. (1976). ELECTRONIC-STRUCTURE OF DICARBONYLS - GLYOXAL EXCITED-STATES. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 98(2), 401-406. doi:10.1021/ja00418a014

DYKSTRA, C. E., SCHAEFER, H. F., & MEYER, W. (1976). ELECTRON CORRELATION IN SMALL METAL CLUSTERS - APPLICATION OF A THEORY OF SELF-CONSISTENT ELECTRON PAIRS TO BE-4 SYSTEM. JOURNAL OF CHEMICAL PHYSICS, 65(12), 5141-5146. doi:10.1063/1.433055

BAUSCHLICHER, C. W., BENDER, C. F., SCHAEFER, H. F., & BAGUS, P. S. (1976). CHEMISORPTION AND PROPERTIES OF METAL CLUSTERS. CHEMICAL PHYSICS, 15(2), 227-235. doi:10.1016/0301-0104(76)80155-3

LUCCHESE, R. R., HABER, K., & SCHAEFER, H. F. (1976). CHARGE-TRANSFER COMPLEXES - NH3-O3, NH3-SO2, AND N(CH3)3-SO2. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 98(24), 7617-7620. doi:10.1021/ja00440a027

UNGEMACH, S. R., & SCHAEFER, H. F. (1976). BASIS SET DEPENDENCE OF AB-INITIO GEOMETRY PREDICTIONS FOR AB4 MOLECULES. CHEMICAL PHYSICS LETTERS, 38(3), 407-409. doi:10.1016/0009-2614(76)80004-8

MARYNICK, D. S., & SCHAEFER, H. F. (1975). THEORETICAL STUDIES OF METAL-PHOSPHATE INTERACTIONS - INTERACTION OF LI+, NA+, K+, BE++, MG++, AND CA++ WITH H2PO4- AND (CH3O)2PO2- - IMPLICATIONS FOR NUCLEIC-ACID SOLVATION. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 72(10), 3794-3798. doi:10.1073/pnas.72.10.3794

SIEGBAHN, P., & SCHAEFER, H. F. (1975). POTENTIAL-ENERGY SURFACES FOR H + LI2 -] LIH + LI GROUND-STATE SURFACE FROM LARGE-SCALE CONFIGURATION INTERACTION. JOURNAL OF CHEMICAL PHYSICS, 62(9), 3488-3495. doi:10.1063/1.430985

PEARSON, P. K., SCHAEFER, H. F., & WAHLGREN, U. (1975). POTENTIAL-ENERGY SURFACE FOR MODEL UNIMOLECULAR REACTION HNC -] HCN. JOURNAL OF CHEMICAL PHYSICS, 62(2), 350-354. doi:10.1063/1.430492

BIRKS, J. W., JOHNSTON, H. S., & SCHAEFER, H. F. (1975). NE-H-H POTENTIAL-ENERGY SURFACE INCLUDING ELECTRON CORRELATION. JOURNAL OF CHEMICAL PHYSICS, 63(5), 1741-1747. doi:10.1063/1.431570

YARKONY, D. R., & SCHAEFER, H. F. (1975). MULTIPLET SPLITTINGS IN PHOTOELECTRON-SPECTRA OF ORGANIC RADICALS - TRIMETHYLENEMETHANE. CHEMICAL PHYSICS LETTERS, 35(3), 291-293. doi:10.1016/0009-2614(75)85607-7

BAUSCHLICHER, C. W., LISKOW, D. H., BENDER, C. F., & SCHAEFER, H. F. (1975). MODEL STUDIES OF CHEMISORPTION . INTERACTION BETWEEN ATOMIC-HYDROGEN AND BERYLLIUM CLUSTERS. JOURNAL OF CHEMICAL PHYSICS, 62(12), 4815-4825. doi:10.1063/1.430391

SCHWENZER, G. M., & SCHAEFER, H. F. (1975). HYPERVALENT MOLECULES SULFURANE (SH4) AND PERSULFURANE (SH6). JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 97(6), 1393-1397. doi:10.1021/ja00839a019

GARRISON, B. J., LESTER, W. A., & SCHAEFER, H. F. (1975). HARTREE-FOCK INTERACTION POTENTIAL BETWEEN A RIGID ASYMMETRIC TOP AND A SPHERICAL ATOM - (H2CO,HE). JOURNAL OF CHEMICAL PHYSICS, 63(4), 1449-1454. doi:10.1063/1.431506

SCHWENZER, G. M., SCHAEFER, H. F., & BENDER, C. F. (1975). EXCITED ELECTRONIC STATES OF HNC, HYDROGEN ISOCYANIDE. JOURNAL OF CHEMICAL PHYSICS, 63(1), 569-572. doi:10.1063/1.431087

DYKSTRA, C. E., PEARSON, P. K., & SCHAEFER, H. F. (1975). ELECTRONIC-STRUCTURE OF NITRENES LIN, SIMPLEST IONIC SPECIES. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 97(9), 2321-2325. doi:10.1021/ja00842a002

DYKSTRA, C. E., & SCHAEFER, H. F. (1975). ELECTRONIC-STRUCTURE OF DICARBONYL - GROUND-STATE OF GLYOXAL. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 97(25), 7210-7215. doi:10.1021/ja00858a002

BAGUS, P. S., LIU, B., LISKOW, D. H., & SCHAEFER, H. F. (1975). ELECTRON CORRELATION AND REALITY OF XENON DIFLUORIDE. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 97(25), 7216-7219. doi:10.1021/ja00858a003

GARRISON, B. J., LESTER, W. A., SIEGBAHN, P., & SCHAEFER, H. F. (1975). EFFECT OF ELECTRON CORRELATION ON H2CO-HE INTERACTION POTENTIAL. JOURNAL OF CHEMICAL PHYSICS, 63(10), 4167-4170. doi:10.1063/1.431174

BENDER, C. F., GARRISON, B. J., & SCHAEFER, H. F. (1975). CRITICAL TEST OF SEMIEMPIRICAL FH2 POTENTIAL-ENERGY SURFACES - BARRIER HEIGHT FOR H + FH HF + H. JOURNAL OF CHEMICAL PHYSICS, 62(3), 1188-1190. doi:10.1063/1.430563

SCHWENZER, G. M., BENDER, C. F., & SCHAEFER, H. F. (1975). CONFIRMATION OF DISCREPANCY BETWEEN THEORY AND EXPERIMENT FOR B1A'' STATE OF HCN. CHEMICAL PHYSICS LETTERS, 36(2), 179-182. doi:10.1016/0009-2614(75)87010-2

LUCCHESE, R. R., & SCHAEFER, H. F. (1975). CHARGE-TRANSFER COMPLEXES - NH3-F2, NH3-CL2, NH3-CLF, N(CH3)3-F2, N(CH3)3-CL2, AND N(CH3)3-CLF. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 97(25), 7205-7210. doi:10.1021/ja00858a001

YARKONY, D. R., & SCHAEFER, H. F. (1975). ACETYL CATION AND ITS GEOMETRICAL ISOMERS. JOURNAL OF CHEMICAL PHYSICS, 63(10), 4317-4328. doi:10.1063/1.431148

O'Neil, S. V., Schaefer, H. F., & Bender, C. F. (1974). Barrier Height for the Exchange Reaction F + HF -> FH + F. Proceedings of the National Academy of Sciences, 71(1), 104-106. doi:10.1073/pnas.71.1.104

Chen, H. -L., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2010). Unsaturation in trinuclear cobalt carbonyl compounds of the type ECo3(CO)(n) (E = CH, CF, P, As; n=9, 8, 7, 6) with Co3E tetrahedrane structures. POLYHEDRON, 29(10), 2177-2184. doi:10.1016/j.poly.2010.04.011

Zhang, Z., Li, Q. -S., Xie, Y., & King, R. B. (2011). Unsaturation in binuclear cyclopentadienyliron carbonyl thiocarbonyls: Four-electron donor bridging thiocarbonyl groups versus metal-metal multiple bonds. INORGANICA CHIMICA ACTA, 375(1), 193-204. doi:10.1016/j.ica.2011.05.003

Kim, S., Wang, S., & Schaefer, H. F. (n.d.). The Tetrasilacyclobutadiene Dianion and Related Compounds:  (Si4H4)¬2-, (Si4H4)2- • 2Li+, and [Si4(SiH3)4]2- • 2M+ (M = Li, Na, and K). Nature Chemistry.

Wilke, J. J., & III, S. H. F. (2009). The subtleties of explicitly correlated Z-averaged perturbation theory: Choosing an R12 method for high-spin open-shell molecules. JOURNAL OF CHEMICAL PHYSICS, 131(24). doi:10.1063/1.3269031

Wang, H., Li, Q. S., Xie, Y., King, R. B., & Schaefer, H. F. (n.d.). The Quest for Trifluorophosphine as a Bridging Ligand:  Homoleptic Dicobalt Complexes. Inorg Chem.

Schaefer, H. F., Wang, H., & Zhang, J. D. (n.d.). The Protonated Guanine-Cytosine Base Pair:  Structural Perturbations, Dissociation Energies, and Associated Ionization Potentials and Proton Affinities. Chem Phys Chem.

Xu, L., Li, Q. S., Xie, Y., King, R. B., & Schaefer, H. F. (n.d.). The Highly Unsaturated Binuclear Fluoroborylene Iron Carbonyls Fe2(BF)2(CO)n (n=5, 4):  Evidence for a Novel Bridging Difluorodiborene Ligand. Eduardo Castro Special Issue, Int. J. Chemical Modeling.

Mullinax, J. W., Hollman, D. S., & III, S. H. F. (2013). Tetragermacyclobutadiene: Energetically Disfavored with Respect to Its Structural Isomers. CHEMISTRY-A EUROPEAN JOURNAL, 19(23), 7487-7495. doi:10.1002/chem.201203481

Liu, Y., Li, S., Xu, B., Yang, P., Li, Q. S., Xie, Y., . . . Wu, B. (n.d.). Stepwise Reducation of LGaCl2 by Alkali Metals to Afford Ga-(III), (II), and (I) Compounds with an  a-Diimine Ligand:  Elimination or Addition of NaCl. J. Amer. Chem. Soc..

Bundhun, A., Blowers, P., Ramasami, P., & III, S. H. F. (2010). Quantum Mechanical Modeling for the GeX2/GeHX + GeH4 Reactions (X = H, F, Cl, and Br). JOURNAL OF PHYSICAL CHEMISTRY A, 114(12), 4210-4223. doi:10.1021/jp1006389

Feng, X., Xie, Y., & King, R. B. (2011). Octahapto cyclooctatetraene rings and metal-metal multiple bonds in binuclear niobium carbonyl chemistry. JOURNAL OF ORGANOMETALLIC CHEMISTRY, 696(14), 2702-2710. doi:10.1016/j.jorganchem.2011.03.020

Feng, H., Sun, W., Xie, Y., & III, S. H. F. (2013). Moving on from F+H2: The More Challenging Reaction between Atomic Fluorine and Methylamine. CHEMPHYSCHEM, 14(5), 896-899. doi:10.1002/cphc.201201058

Wang, H., Chen, X., Xie, Y., King, R. B., & III, S. H. F. (2010). Mixed Sandwich Compounds C5H5MC8H8 of the First-Row Transition Metals: Variable Hapticity of the Eight-Membered Ring. ORGANOMETALLICS, 29(8), 1934-1941. doi:10.1021/om901113y

Zeng, Y., Feng, H., Xie, Y., King, R. B., & III, S. H. F. (2013). Metallametallocenes: Sandwich Compounds of the First-Row Transition Metals (M, M = Fe, Co, Ni) Containing a Metallacyclopentadiene Ring. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, (12), 2070-2077. doi:10.1002/ejic.201201242

Peng, B., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2009). Inhibition of Alkyne Cyclotrimerization to Arenes on a Metal Site by Four-Electron Donation through Simultaneous Sigma and Pi Bonding: The Tris(alkyne)Tungsten Carbonyls. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, (35), 5439-5448. doi:10.1002/ejic.200900827

Guan, J., Randall, K. R., III, S. H. F., & Li, H. (2013). Formylmethylene: The Triplet Ground State and the Lowest Singlet State. JOURNAL OF PHYSICAL CHEMISTRY A, 117(10), 2152-2159. doi:10.1021/jp311681u

Hollman, D. S., Wilke, J. J., & Schaefer, H. F. (2013). Explicitly correlated atomic orbital basis second order Moller-Plesset theory. JOURNAL OF CHEMICAL PHYSICS, 138(6). doi:10.1063/1.4790582

Evangelista, F. A., & Schaefer, H. F. (n.d.). Electron Attachment to Pyridine Dimers. Phys Chem Chem Phys.

Gu, J., Wong, N. B., Xie, Y., & Schaefer, H. F. (n.d.). Electron Attachment to a Hydrated DNA Duplex:  The Dinucleoside Phosphate Deoxyguanylyl – 3', 5' – Deoxycytidine. Nature Chemistry.

Luo, Q., Randall, K. R., & Schaefer, H. F. (2013). Easy chairs: the conformational preferences of polyfluorocyclohexanes. RSC ADVANCES, 3(18), 6572-6585. doi:10.1039/c3ra40538a

Dou, N., Peng, B., Li, Q. -S., Luo, Q., Xie, Y., King, R. B., & III, S. H. F. (2013). Disulfide ligands and sulfur-bridging carbonyls: Remarkable examples in manganese carbonyl chemistry. POLYHEDRON, 52, 1375-1384. doi:10.1016/j.poly.2012.05.023

Li, G., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2010). DECARBONYLATION OF P2Co2(CO)(6), A BINUCLEAR COBALT CARBONYL DERIVATIVE OF DIPHOSPHORUS. REVUE ROUMAINE DE CHIMIE, 55(11-12), 747-+. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000291516200003&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Gong, X., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2010). Boronyl Ligand as a Member of the Isoelectronic Series BO- -> CO -> NO+: Viable Cobalt Carbonyl Boronyl Derivatives?. INORGANIC CHEMISTRY, 49(23), 10820-10832. doi:10.1021/ic101215v

Jonnalagadda, S., Garrido, J., Chan, S., Carlson, A. S., Singmaster, K. A., Vacek, G., & Schaefer, H. F. (n.d.). Bis(trifluoromethyl) Oxirene. J Amer Chem Soc.

Li, H., Feng, H., Sun, W., Fan, Q., Xie, Y., King, R. B., & Schaefer, H. F. (n.d.). Bis(heptalene) Submarine Sandwich Compounds Containing Two First Row Transition Metals. Peter Politzer Special Issue, J. Molecular Modeling.

Li, H., Feng, H., Sun, W., Fan, Q., Xie, Y., King, R. B., & III, S. H. F. (2013). Bis(heptalene) "submarine" metal dimer sandwich compounds (C12H10)(2)M-2 (M = Ti, V, Cr, Mn, Fe, Co, Ni). JOURNAL OF MOLECULAR MODELING, 19(7), 2723-2737. doi:10.1007/s00894-012-1540-y

Zhang, Z., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2010). Binuclear manganese carbonyl thiocarbonyls: metal-metal multiple bonds versus four-electron donor thiocarbonyl groups. NEW JOURNAL OF CHEMISTRY, 34(1), 92-102. doi:10.1039/b9nj00340a

Zhang, Z., Li, Q. -S., Xie, Y., & King, R. B. (2012). Binuclear cyclopentadienylvanadium carbonyl thiocarbonyls: Vanadium-vanadium bonding and four-electron donor bridging thiocarbonyl groups. POLYHEDRON, 31(1), 1-11. doi:10.1016/j.poly.2011.03.001

Zhang, Z., Li, Q. -S., Xie, Y., King, R. B., & III, S. H. F. (2010). Binuclear Cyclopentadienylmanganese Carbonyl Thiocarbonyls: Four-Electron Donor Bridging Thiocarbonyl Groups of Two Types and a Bridging Acetylenedithiolate Ligand. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, (26), 4175-4186. doi:10.1002/ejic.201000172

Yamaguchi, Y., & Schaefer, H. F. (n.d.). Analytic Derivative Methods in Molecular Electronic Structure Theory:  A New Dimension to Quantum Chemistry and its Applications to Spectroscopy. M. Quack, & F. Merkt (Eds.), Handbook of High-Resolution Spectroscopy.

Xu, L., Li, Q. S., Xie, Y., King, R. B., & Schaefer, H. F. (n.d.). A Remarkable Difference between the Isoelectronic Fluoroborylene Ligands and Carbonyl Ligands:  Triply Bridging Fluoroborylene Ligands in Fe3(BF)3(CO)9 Isoelectronic with Fe3(CO)12. Inorg Chem.

Fan, Q., Feng, H., Sun, W., Li, H., Xie, Y., King, R. B., & III, S. H. F. (2013). A new type of sandwich compound: homoleptic bis(trimethylenemethane) complexes of the first row transition metals. NEW JOURNAL OF CHEMISTRY, 37(5), 1545-1553. doi:10.1039/c3nj00028a

Schaefer, H. (n.d.). Unknown Title. Kalamazoo, Michigan: Western Michigan University.

Articles Featuring Henry Schaefer

Tuesday, March 29, 2016 - 12:18pm

Sarah Elliott, a graduate student in the UGA chemistry department, was awarded the Department of Energy Computational Science Graduate Fellowship (DOE CSGF).  Sarah is currently a first year student working under the direction of Professor Henry F.

Seminars by Henry Schaefer

Science Learning Center, Lecture Hall 085 ~ Alumni Lecture