Associate Professor

Contact Info

Office:
420_CA
Phone Number:
Other Affiliations:
Education:
  • B. A. (Chemistry & Physics) Vanderbilt University (1983)
  • Ph. D. (Theoretical Chemistry) University of California, Berkeley (1987)
Research Interests:

Our research comprises both general theoretical development and diverse computational applications of molecular quantum mechanics. Work in the Allen group ranges from the solution of chemical problems using computations as a tool of discovery, to the abstract development of theoretical formalisms and mathematical algorithms, to the programming of practical, state-of-the-art computer codes.  In principle, the exactness and universal applicability of the Schrödinger/Dirac equation allows all branches of chemistry to be investigated by molecular quantum mechanics.  Accordingly, the research in the Allen group spans many areas, with a common theme of rigorous, high accuracy predictions based on definitive wave function methods. The following is an illustrative but not exhaustive list of topics on which papers have been published within the past few years.

Chemical applications: (1) Combustion chemistry and energy research – alkyl oxidation, soot formation, and aromatic pyrolysis mechanisms; (2) Matrix isolation and theoretical characterization of novel carbenes; (3) Tunneling dynamics of hydrogen transfer; (4) Secondary structures of peptides and proteins via NMR chemical-shielding anisotropy (CSA); (5) Definitive structures of building blocks of biomolecules; (6) Structure-reactivity relationships in SN2 reactions; (7) Small carbon and silicon clusters; (8) Large-amplitude vibrational averaging of optical rotation; (9) Cosmological habitable zone for the fine structure constant and the electron/proton mass ratio.

Theoretical methods: (1) Multireference coupled cluster theory; (2) Explicitly-correlated electronic structure theory; (3) Focal-point schemes for achieving ab initio limits of thermochemistry and spectroscopy; (4) Anharmonic force fields and vibrational analyses of polyatomic molecules; (5) Two-electron basis set incompleteness diagnostics; (6) High-order many-body perturbation series – convergence properties, resummation methods, and Møller-Plesset critical points.

Selected Publications:

Morgan, W. J., Matthews, D. A., Ringholm, M., Agarwal, J., Gong, J. Z., Ruud, K., . . . Schaefer, H. F. (2018). Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde.. J Chem Theory Comput. doi:10.1021/acs.jctc.7b01138

Wagner, J. P., Bartlett, M. A., Allen, W. D., & Duncan, M. A. (2017). Tunneling Isomerizations on the Potential Energy Surfaces of Formaldehyde and Methanol Radical Cations. ACS Earth and Space Chemistry, 1(6), 361-367. doi:10.1021/acsearthspacechem.7b00068

Bilbrey, J. A., Bootsma, A. N., Bartlett, M. A., Locklin, J., Wheeler, S. E., & Allen, W. D. (2017). Ring-Walking of Zerovalent Nickel on Aryl Halides. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13(4), 1706-1711. doi:10.1021/acs.jctc.6b01143

Allen, W. D. (2016). A Universal Integrated Rate Equation for Chemical Kinetics. Journal of Physical Chemistry A.

Allen, W. D., Quanz, H., & Schreiner, P. R. (2016). Polytriangulane. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12(9), 4707-4716. doi:10.1021/acs.jctc.6b00669

Allen, W. D. (2016). Applications of a Homodesmotic Hierarchy to High-Accuracy Thermochemistry. In Ninth Congress of the International Society of Theoretical Chemical Physics (ISTCP-IX). Grand Forks, ND.

He, K., & Allen, W. D. (2016). Conformers of Gaseous Serine. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12(8), 3571-3582. doi:10.1021/acs.jctc.6b00314

Allen, W. D. (2016). Intramolecular Dispersion. In Max-Planck Institute for Chemical Energy Conversion. Mülheim, Germany.

Wagner, J. P., Reisenauer, H. P., Hirvonen, V., Wu, C. -H., Tyberg, J. L., Allen, W. D., & Schreiner, P. R. (2016). Tunnelling in carbonic acid. CHEMICAL COMMUNICATIONS, 52(50), 7858-7861. doi:10.1039/c6cc01756h

Allen, W. D. (2016). Struggling with Intramolecular Dispersion. In DFG Summer School on Dispersion. Bremen, Germany.

Allen, W. D. (2016). Deep Hydrogen Tunneling as an Isomerization Mechanism in Organic Species. In Auburn University, Department of Chemistry seminar. Auburn, AL.

Allen, W. D. (2016). Molecular Structure and Spectroscopy Catastrophes Engendered by Insidious Two-Electron Basis Set Incompleteness. In 26th Austin Symposium on Molecular Structure and Dynamics. Dallas, TX.

Chang, C. -H., Agarwal, J., Allen, W. D., & Nesbitt, D. J. (2016). Sub-Doppler infrared spectroscopy and formation dynamics of triacetylene in a slit supersonic expansion. JOURNAL OF CHEMICAL PHYSICS, 144(7). doi:10.1063/1.4940905

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

Allen, W. D. (2015). Deep Hydrogen Tunneling as an Isomerization Mechanism in Organic Species of Astrochemical Significance. In American Chemical Society National Meeting, Boston, Massachusetts, PHYS Division. Boston, MA.

Allen, W. D. (2015). Multireference Coupled Cluster Theory Applied to Problematic Radical-Radical Abstraction Reactions. In American Chemical Society National Meeting, Boston, Massachusetts, PHYS Division. Boston, MA.

Allen, W. D. (2015). Intramolecular Dispersion. In Philipps Universität, Department of Chemistry seminar. Marburg, Germany.

Schreiner, P. R., Wagner, J. P., Reisenauer, H. P., Gerbig, D., Ley, D., Sarka, J., . . . Allen, W. D. (2015). Domino Tunneling. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 137(24), 7828-7834. doi:10.1021/jacs.5b03322

Bohn, R. K., & Allen, W. D. (2015). Bond Angles around a Tetravalent Atom. JOURNAL OF PHYSICAL CHEMISTRY A, 119(9), 1534-1538. doi:10.1021/jp5073999

Allen, W. D. (2015). Troublemaking with Paul Schleyer: Anomalous Predictions of Nonplanar Aromatics. In Schleyer Memorial Symposium. Athens, GA.

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

DeYonker, N. J., Halfen, D. T., Allen, W. D., & Ziurys, L. M. (2014). The electronic structure of vanadium monochloride cation (VCl+): Tackling the complexities of transition metal species. JOURNAL OF CHEMICAL PHYSICS, 141(20). doi:10.1063/1.4901239

Allen, W. D. (2014). Intramolecular Dispersion. In World Association of Theoretical and Computational Chemists (WATOC), 10th World Congress. Santiago, Chile.

Kazez, A., & Allen, W. D. (2014). Exact Ligand Cone and Solid Angles. In American Chemical Society National Meeting. San Francisco, CA.

Allen, W. D. (2014). Intramolecular Dispersion. In American Chemical Society National Meeting, COMP Division. San Francisco, CA.

Allen, W. D. (2014). Intramolecular Dispersion. In Sofia University, Department of Chemistry. Sofia, Bulgaria.

Allen, W. D. (2014). Intramolecular Dispersion. In Liebig University, Department of Chemistry. Giessen, Germany.

Allen, W. D. (2014). Deep Hydrogen Tunneling in Hydroxycarbenes and Carboxylic Acids. In National University of Singapore, Department of Chemistry. Singapore.

Allen, W. D. (2014). Intramolecular Dispersion. In Institute of High Performance Computing. Singapore.

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.

Bartlett, M., Wu, C. H., Vaughn, A., & Allen, W. D. (2014). Isomerization of Benzoic Acid via H/D Tunneling. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Atlanta, GA.

Schreiner, P. R., Allen, W. D., Orozco, M., Thiel, W., & Willett, P. (2014). Computational Molecular Science. Wiley.

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

DeYonker, N. J., Halfen, D. T., Ziurys, L. M., & Allen, W. D. (2014). Electronic structure of vanadium monochloride cation (VCl+): At the crossroads of experimental and computational astrochemistry. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Vol. 247. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000348457603691&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Allen, W. D. (2014). Multireference Coupled Cluster Theory Applied to Problematic Radical-Radical Abstraction Reactions. In 25th Austin Symposium on Molecular Structure and Dynamics. Dallas, TX.

Wu, C. -H., Galabov, B., Wu, J. I. -C., Ilieva, S., Schleyer, P. V. R., & Allen, W. D. (2014). Do pi-Conjugative Effects Facilitate S(N)2 Reactions?. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136(8), 3118-3126. doi:10.1021/ja4111946

Sontag, S. K., Bilbrey, J. A., Huddleston, N. E., Sheppard, G. R., Allen, W. D., & Locklin, J. (2014). pi-Complexation in Nickel-Catalyzed Cross-Coupling Reactions. JOURNAL OF ORGANIC CHEMISTRY, 79(4), 1836-1841. doi:10.1021/jo402259z

Allen, W. D. (2014). Intramolecular Dispersion. In 54th International Sanibel Symposium on Atomic, Molecular, Biophysical, and Condensed Matter Theory. St. Simons Island, GA.

Allen, W. D., & Wu, C. H. (2014). Reaction Profiles for Radical-Radical Hydrogen Abstraction via Multireference Coupled Cluster Theory. In 54th International Sanibel Symposium on Atomic, Molecular, Biophysical, and Condensed Matter Theory. St. Simons Island, GA.

Sontag, S. K., Bilbrey, J. A., Huddleston, N. E., Sheppard, G. R., Allen, W. D., & Locklin, J. J. (2014). p-Complexation in Nickel-Catalyzed Cross-Coupling Reactions. Journal of Organic Chemistry, 79.

Wu, C. H., Galabov, B., Wu, J. I. C., Ilieva, S., Schleyer, P. V., & Allen, W. D. (2014). Do p-Conjugative Effects Facilitate SN2 Reactions?. Journal of the American Chemical Society, 136.

Barua, S. R., Quanz, H., Olbrich, M., Schreiner, P. R., Trauner, D., & Allen, W. D. (2014). Polytwistane. CHEMISTRY-A EUROPEAN JOURNAL, 20(6), 1638-1645. doi:10.1002/chem.201303081

Allen, W. D. (2013). Intramolecular Dispersion. In Sixteenth International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XVIII). Paraty, Brazil.

Bilbrey, J. A., Kazez, A. H., Locklin, J., & Allen, W. D. (2013). Exact Ligand Solid Angles. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9(12), 5734-5744. doi:10.1021/ct400426e

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.

Kazez, A. H., Bilbrey, J. A., Locklin, J., & Allen, W. D. (2014). Exact ligand cone and solid angles. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 248. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000349167404286&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Liang, T., Magers, D. B., Raston, P. L., Allen, W. D., & Douberly, G. E. (2013). Dipole Moment of the HOOO Radical: Resolution of a Structural Enigma. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 4(21), 3584-3589. doi:10.1021/jz401927b

Barua, S. R., Allen, W. D., Kraka, E., Jerabek, P., Sure, R., & Frenking, G. (2013). Nearly Degenerate Isomers of C(BH)(2): Cumulene, Carbene, or Carbone?. CHEMISTRY-A EUROPEAN JOURNAL, 19(47), 15941-15954. doi:10.1002/chem.201302181

Allen, W. D. (2013). Intramolecular Dispersion. In Eighth Congress of the International Society of Theoretical Chemical Physics (ISTCP-VIII). Budapest, Hungary.

Bilbrey, J. A., & Allen, W. D. (2013). Ligand Steric Descriptors. Annual Reports in Computational Chemistry, 9, 3-23.

Wu, C. H., & Allen, W. D. (2013). Treatment of Deep Tunneling in Hydroxycarbenes via Semiclassical Transition-State Theory. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Auburn, AL.

He, K., & Allen, W. D. (2013). Rotamerization of Glycine by Hydrogen-Atom Tunneling. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Auburn, AL.

Magers, D. B., & Allen, W. D. (2013). Investigation of 1-(1-diamantyl) diamantane: Intramolecular Dispersion Stabilization. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Auburn, AL.

Allen, W. D., & Magers, B. D. (2014). Intramolecular dispersion. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000349165104311&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Allen, W. D. (2013). Intramolecular Dispersion. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Auburn, AL.

Bilbrey, J. A., Kazez, A., Locklin, J., & Allen, W. D. (2013). Exact Ligand Cone Angles. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Auburn, AL.

Vaughn, A., Bachorz, R., & Allen, W. D. (2013). Barriers for Isomerization and Stationary Points for Trimethylene. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Auburn, AL.

Allen, W. D. (2013). Deep Hydrogen Tunneling in Hydroxycarbenes and Carboxylic Acids. In 53rd International Sanibel Symposium on Atomic, Molecular, Biophysical, and Condensed Matter Theory. St. Simons Island, Georgia.

Bilbrey, J. A., Kazez, A. H., Locklin, J., & Allen, W. D. (2013). Exact ligand cone angles. JOURNAL OF COMPUTATIONAL CHEMISTRY, 34(14), 1189-1197. doi:10.1002/jcc.23217

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

DeYonker, N. J., & Allen, W. D. (2012). Taming the low-lying electronic states of FeH. JOURNAL OF CHEMICAL PHYSICS, 137(23). doi:10.1063/1.4767771

DeYonker, N. J., & Allen, W. D. (2013). Taming the low-lying electronic states of FeH. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 245. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000323851304178&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Allen, W. D. (2012). Advances in Multireference Coupled Cluster Theory. In University of Florida, Quantum Theory Project seminar. Gainesville, Florida: Quantum Theory Project.

Allen, W. D. (2012). Deep Hydrogen Tunneling in Hydroxycarbenes and Carboxylic Acids. In University of Florida, Chemistry Department seminar. Gainesville, Florida: Department of Chemistry.

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

Allen, W. D. (2012). Deep Tunneling and Quantum Instantons. In Tunneling in Organic Chemistry. Giessen, Germnay: Liebig University.

Bilbrey, J. A., Sontag, S. K., Huddleston, N. E., Allen, W. D., & Locklin, J. (2012). On the Role of Disproportionation Energy in Kumada Catalyst-Transfer Polycondensation. ACS MACRO LETTERS, 1(8), 995-1000. doi:10.1021/mz3002929

Allen, W. D. (2012). Deep Hydrogen Tunneling in Isomerizations of Hydroxycarbenes and Carboxylic Acids. In International Workshop on Quantum Atomic and Molecular Tunneling in Solids. Santa Fe, New Mexico.

Allen, W. D. (2012). Theoretical Studies of Elementary Hydrocarbon Species and Their Reactions. In 33rd Combustion Research Meeting. Potomac, Maryland: U. S. Department of Energy.

Barua, S. R., Allen, W. D., Kraka, E., Jerabek, P., Sure, R., & Frenking, G. (2012). Nearly Degenerate Angle-Deformation Isomers of C(BH)2. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Athens, GA.

He, K., & Allen, W. D. (2012). Conformers of Gaseous α-Serine. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Athens, GA.

Vaughn, A., Allen, W. D., Sarka, J., Császár, A. G., Wagner, J. P., Gerbig, D., & Schreiner, P. R. (2012). An Investigation of the Low-lying Conformers of Oxalic Acid. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Athens, GA.

DeYonker, N. J., & Allen, W. D. (2012). Focal Point Coupled-cluster Study on the Low-lying Quartet and Sextet Electronic States of FeH: Spectroscopic Properties. In NASA Astrobiology Science Conference. Atlanta, GA.

Allen, W. D. (2012). Methylhydroxycarbene: Tunneling Control of a Chemical Reaction. In University of North Florida, Chemistry Department seminar. Jacksonville, Florida: Chemistry Department.

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

Allen, W. D. (2011). Methylhydroxycarbene: Tunneling Control of a Chemical Reaction. In Philipps University, Chemistry Department seminar. Marburg, Germany: Chemistry Department.

Allen, W. D. (2011). Systematic failures of popular theoretical methods in predicting structures of arenes, cumulenes, and acetylenes. In American Chemical Society Southwest Regional Meeting. Austin, Texas.

Allen, W. D. (2011). Quantum Tunneling Reactions of Hydroxycarbenes: Theory and Experiment. In University of California, Chemistry Department seminar. Berkeley, California: Chemistry Department.

Allen, W. D. (2011). Methylhydroxycarbene: Tunneling Control of a Chemical Reaction. In 16th International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XVI). Kanazawa, Japan.

Allen, W. D. (2011). Advances in Multireference Coupled Cluster Theory. In 7th Congress of the International Society of Theoretical Chemical Physics (ISTCP-VII). Tokyo, Japan: Waseda University.

Allen, W. D. (2011). Remarkable hydrogen tunneling dynamics in hydroxycarbenes. In Argonne National Laboratory. Argonne, Illinois.

Allen, W. D. (2011). Propyl + O2: Definitive Theory on a Prototype of Hydrocarbon Oxidation. In 7th International Conference on Chemical Kinetics. Cambridge, MA: Massachusetts Institute of Technology.

Allen, W. D. (2011). Propyl + O2: Definitive Theory on a Prototype of Hydrocarbon Oxidation. In University of Pecs, Chemistry Department seminar. Pecs, Hungary: Chemistry Department.

Allen, W. D. (2011). Methylhydroxycarbene: Tunneling Control of a Chemical Reaction. In Eötvös University, Török lecture. Budapest, Hungary: Chemistry Department.

Schreiner, P. R., Reisenauer, H. P., Ley, D., Gerbig, D., Wu, C. -H., & Allen, W. D. (2011). Methylhydroxycarbene: Tunneling Control of a Chemical Reaction. SCIENCE, 332(6035), 1300-1303. doi:10.1126/science.1203761

Allen, W. D. (2010). Fulminic Acid, a Quasilinear Spectacle; Semiexperimental Structures of Amino Acids. In Helsinki Winter School in Theoretical Chemistry. Helsinki, Finland: University of Helsinki.

Allen, W. D. (2010). Interplay of Derivatives of the Electronic and Nuclear Repulsion Energy. In Helsinki Winter School in Theoretical Chemistry. Helsinki, Finland: University of Helsinki.

Allen, W. D., & Császár, A. G. (2010). Quantum Theory of Equilibrium Molecular Structures. In J. Demaison, J. E. Boggs, & A. G. Császár (Eds.), Equilibrium Molecular Structures: From Spectroscopy to Quantum Chemistry (pp. 1-28). Taylor & Francis.

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

Allen, W. D. (2010). Tunneling Control of Chemical Reactions. In 9th MERCURY Conference. Clinton, New York: Hamilton College.

Allen, W. D. (2010). Advances in Multireference Coupled Cluster Theory. In 17th Canadian Symposium on Theoretical Chemistry. Edmonton, Alberta, Canada: University of Alberta.

Matyus, E., Fabri, C., Szidarovszky, T., Czako, G., Allen, W. D., & Csaszar, A. G. (2010). Assigning quantum labels to variationally computed rotational-vibrational eigenstates of polyatomic molecules. JOURNAL OF CHEMICAL PHYSICS, 133(3). doi:10.1063/1.3451075

Mátyus, E., Fábri, C., Szidarovszky, T., Czakó, G., Allen, W. D., & Császár, A. G. (2010). Assigning Quantum Labels to Variationally Computed Rotational-Vibrational Eigenstates. Journal of Chemical Physics, 133, 034113: 1-14.

Allen, W. D. (2010). Tunneling Control of Chemical Reactions, and Other Applications of Multireference Coupled Cluster Theory. In Molecular Quantum Mechanics: From Methylene to DNA and Beyond. Berkeley, California: University of California, Berkeley.

Allen, W. D. (2010). Tunneling Control of Chemical Reactions, and Other Applications of Multireference Coupled Cluster Theory. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Columbia, South Carolina: SETCA and University of South Carolina.

Liang, T., & Allen, W. D. (2010). Propyl + O2: A Prototype of Hydrocarbon Oxidation. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Columbia, South Carolina: SETCA and University of South Carolina.

Vaughn, A., Allen, W. D., Greco, D., & Parish, C. (2010). Low-Lying Electronic States of Cyclobutanetetraone. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Columbia, South Carolina: SETCA and University of South Carolina.

Gerbig, D., Reisenauer, H., Schreiner, P., Wu, C. -H., & Allen, W. D. (2010). Isolation and Identification of Hydroxycarbenes: Newly Discovered Compounds with Remarkable Tunneling Behavior. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Columbia, South Carolina: SETCA and University of South Carolina.

Barua, S., Wu, C. -H., & Allen, W. D. (2010). Fulminic Acid (HCNO): A Quasilinear Spectacle. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Columbia, South Carolina: SETCA and University of South Carolina.

Siddiqi, A., & Allen, W. D. (2010). Definitive Enthalpies of Formation of Isobutane, Isobutene, and Neopentane. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Columbia, South Carolina: SETCA and University of South Carolina.

Gerbig, D., Reisenauer, H. P., Wu, C. -H., Ley, D., Allen, W. D., & Schreiner, P. R. (2010). Phenylhydroxycarbene. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132(21), 7273-+. doi:10.1021/ja9107885

Császár, A. G., & Allen, W. D. (2010). The Composite Focal-Point Analysis (FPA) Approach. In R. J. Bartlett, T. D. Crawford, M. Head-Gordon, & C. D. Sherrill (Eds.), Molecular Quantum Mechanics: From Methylene to DNA and Beyond (pp. 261-265). Brandon's Printing.

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

Allen, W. D. (2010). Theoretical Advances for Hydrocarbon Reactions: A Homodesmotic Hierarchy, a Multireference Breakthrough, and a Tunneling Marvel. In University of Saskatchewan, Chemistry Department seminar. Saskatoon, Saskatchewan, Canada: Chemistry Department.

Allen, W. D. (2010). Theoretical Advances for Hydrocarbon Reactions: A Homodesmotic Hierarchy, a Multireference Breakthrough, and a Tunneling Marvel. In University of Regina, Chemistry Department seminar. Regina, Saskatchewan, Canada: Chemistry Department.

Allen, W. D. (2010). Tunneling Control of a Chemical Reaction, Breakthroughs in Multireference Coupled Cluster Theory, and a Homodesmotic Hierarchy. In University of Southern California, Chemistry Department seminar. Los Angeles, California: Chemistry Department.

Feng, H., & Allen, W. D. (2010). The problematic C2H4+F-2 reaction barrier. JOURNAL OF CHEMICAL PHYSICS, 132(9). doi:10.1063/1.3316088

Miller, J. A., Klippenstein, S. J., Georgievskii, Y., Harding, L. B., Allen, W. D., & Simmonett, A. C. (2010). Reactions between Resonance-Stabilized Radicals: Propargyl plus Allyl. JOURNAL OF PHYSICAL CHEMISTRY A, 114(14), 4881-4890. doi:10.1021/jp910604b

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.

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.

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.

Schreiner, P. R., Reisenauer, H. P., Matyus, E., Csaszar, A. G., Siddiqi, A., Simmonett, A. C., & Allen, W. D. (2009). Infrared signatures of the NCCO radical. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11(44), 10385-10390. doi:10.1039/b912803d

Allen, W. D. (2009). Theoretical Advances for Hydrocarbon Reactions: A Homodesmotic Hierarchy, a Multireference Breakthrough, and a Tunneling Marvel. In University of Texas, Chemistry Department seminar. Austin, Texas: Department of Chemistry.

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

Allen, W. D. (2009). Multireference Coupled Cluster Theory for Organic Diradicals. In Physical Organic Chemistry – Molecular Design and Synthesis. Holderness, New Hampshire: Gordon Conference.

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

Allen, W. D. (2009). Theoretical Advances for Hydrocarbon Reactions: A Homodesmotic Hierarchy, a Multireference Breakthrough, and a Tunneling Marvel. In University of North Texas, Chemistry Department seminar. Denton, Texas: Department of Chemistry.

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

Allen, W. D., Evangelista, F. A., & Simmonett, A. C. (2009). PHYS 34-Methodological advances in state-specific multireference coupled cluster theory: Connected triples, excited electronic states, and focal point extrapolations. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 237. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000207857808090&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Allen, W. D. (2009). Methodological advances in state-specific multireference coupled cluster theory: Connected triples, excited electronic states, and focal point extrapolations. In American Chemical Society (ACS) National Meeting. Salt Lake City, Utah: ACS, Division of Physical Chemistry.

Allen, W. D. (2009). Methodological advances in state-specific multireference coupled cluster theory. In 49th Sanibel Symposium on Atomic, Molecular, Biophysical, and Condensed Matter Theory. St. Simons Island, Georgia.

Allen, W. D. (2009). Mechanisms of Hydrocarbon Reactions: Combustion Archetypes, Methodological Breakthroughs, and a Tunneling Marvel. In Georgia Institute of Technology- Chemistry Department seminar. Atlanta, GA: Department of Chemistry.

Wheeler, S. E., Houk, K. N., Schleyer, P. V. R., & Allen, W. D. (2009). A Hierarchy of Homodesmotic Reactions for Thermochemistry. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131(7), 2547-2560. doi:10.1021/ja805843n

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

Crawford, T. D., & Allen, W. D. (2009). Optical activity in conformationally flexible molecules: a theoretical study of large-amplitude vibrational averaging in (R)-3-chloro-1-butene. MOLECULAR PHYSICS, 107(8-12), 1041-1057. doi:10.1080/00268970902729277

Allen, W. D. (2008). Ab Initio Studies of Hydrocarbon Reactions: A Homodesmotic Hierarchy, a Methodological Breakthrough, and a Tunneling Marvel. In NASA Ames Research Center seminar. Mountain View, California: NASA.

Allen, W. D. (2008). Ab Initio Studies of Hydrocarbon Reactions: A Homodesmotic Hierarchy, a Methodological Breakthrough, and a Tunneling Marvel. In Combustion Research Facility (CRF) seminar. Livermore, California: Sandia National Laboratories.

Allen, W. D. (2008). Mechanisms of Hydrocarbon Oxidation, Pyrolysis, and Soot Formation. In Union University - Chemistry Department seminar. Jackson, Tennessee: Union University.

Allen, W. D. (2008). Methodological Advances in State-Specific Multireference Coupled Cluster Theory. In Vrije University - Chemistry Department seminar. Amsterdam, Netherlands: Vrije University.

Allen, W. D. (2008). Mechanisms of Hydrocarbon Oxidation, Pyrolysis, and Soot Formation. In Queen's University - Chemistry Department seminar. Kingston, Ontario, Canada: Queen's University.

Allen, W. D. (2008). Counterfactual Quantum Chemistry of Life-Supporting Molecules. In Cambridge Templeton Consortium (CTC) Interdisciplinary Symposium. Cambridge, England: CTC.

Allen, W. D. (2008). Mechanisms of Hydrocarbon Oxidation, Pyrolysis, and Soot Formation. In University of Sofia - Chemistry Department seminar. Sofia, Bulgaria: University of Sofia.

Allen, W. D. (2008). Mechanisms of Hydrocarbon Oxidation, Pyrolysis, and Soot Formation. In International Conference on Theory and Applications of Computational Chemistry (TACC). Shanghai, China: TACC.

Allen, W. D. (2008). Methodological Advances in State-Specific Multireference Coupled Cluster Theory. Applications to Benzynes, Antiaromatics, Novel Carbenes, and Benchmark Systems. In International Conference on Theory and Applications of Computational Chemistry (TACC). Shanghai, China: TACC.

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.

Allen, W. D. (2008). A Hierarchy of Homodesmotic Reactions for Thermochemistry. In 8th World Congress of the World Association of Theoretical and Computational Chemists (WATOC). Sydney, Australia: WATOC.

Allen, W. D. (2008). Methodological Advances in State-Specific Multireference Coupled Cluster Theory. In Thirteenth International Workshop on Quantum Systems in Chemistry and Physics (QSCP). East Lansing, Michigan: QSCP and Michigan State University.

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

Schreiner, P. R., Reisenauer, H. P., Pickard, F. C., Simmonett, A. C., Allen, W. D., Mátyus, E., & Császár, A. G. (2008). Capture of Hydroxymethylene and Its Fast Disappearance through Tunnelling. Nature, 453(12 June 2008), 906-909.

Allen, W. D. (2008). A Hydrocarbon Oxidation Archetype, a Tunneling Marvel, and a Homodesmotic Hierarchy. In Gutenberg University - Chemistry Department seminar. Mainz, Germany: Gutenberg University.

Allen, W. D. (2008). Theoretical Studies of Elementary Hydrocarbon Species and Their Reactions. In 29th Combustion Research Meeting. Warrenton, Virginia: U.S. Department of Energy.

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.

Bachorz, R., & Allen, W. D. (2008). Multireference Coupled-Cluster Investigation of the Trimethylene Diradical. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Tuscaloosa, Alabama: SETCA and University of Alabama.

Allen, W. D. (2008). Methodological Advances in State-Specific Multireference Coupled Cluster Theory. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Tuscaloosa, Alabama: SETCA and University of Alabama.

Schreiner, P. R., Reisenauer, H. P., Pickard, F. C., Simmonett, A. C., Allen, W. D., Matyus, E., & Csaszar, A. G. (2008). Capture of hydroxymethylene and its fast disappearance through tunnelling. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000256632000040&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Schreiner, P. R., Reisenauer, H. P., Pickard, F. C., Simmonett, A. C., Allen, W. D., Mátyus, E., & Császár, A. G. (2008). Capture of Elusive Hydroxymethylene and Its Fast Disappearance through Tunneling. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Tuscaloosa, AL.

Allen, W. D. (2008). Methodological Advances in State-Specific Multireference Coupled Cluster Theory. Applications to Benzynes, Antiaromatics, Novel Carbenes, and Benchmark Systems. In American Chemical Society (ACS) National Meeting. New Orleans, Louisiana: ACS, Division of Physical Chemistry.

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

Allen, W. D. (2008). Mechanisms of Hydrocarbon Oxidation and Pyrolysis. In University of Mississippi - Chemistry Department seminar. Oxford, Mississippi: University of Mississippi.

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

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

Allen, W. D. (2008). Methodological Advances in Multireference Coupled Cluster Theory; Chemical Applications to Benzynes, Antiaromatics, and Novel Carbenes. In Indian Institute of Science - Chemistry Department seminar. Bangalore, India: Indian Institute of Science.

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.

Allen, W. D. (2008). Advances in State-Specific Multireference Coupled Cluster Theory. Applications to Benzynes, Antiaromatics, and Benchmark Systems. In International Symposium on Atomic, Molecular and Optical Science & High Performance Computing: A Seamless Frontier. Kolkata, India: Indian Association for the Cultivation of Science.

Simmonett, A., Pickard, F., & Allen, W. D. (2008). Ab Initio Characterization of the Newly Synthesized Hydroxymethylene Molecule. In International Symposium on Atomic, Molecular and Optical Science & High Performance Computing: A Seamless Frontier. Kolkata, India: Indian Association for the Cultivation of Science.

Allen, W. D. (2007). Methodological Advances in Multireference Coupled Cluster Theory; Chemical Applications to Benzynes, Antiaromatics, and Novel Carbenes. In Emory University, Department of Chemistry. Atlanta, GA.

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

Crawford, T. D., Sherrill, C. D., Valeev, E. F., Fermann, J. T., King, R. A., Leininger, M. L., . . . Allen, W. D. (2007). PS13: An open-source ab initio electronic structure package. JOURNAL OF COMPUTATIONAL CHEMISTRY, 28(9), 1610-1616. doi:10.1002/jcc.20573

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

Allen, W. D. (2007). State-Specific Multireference Coupled Cluster Theories: Chemical Applications of New Production-Level Methods and High-Order Excitation Studies of Model Systems. In Frankfurt Institute for Advanced Studies (FIAS), Johann Wolfgang Goethe University. Frankfurt, Germany.

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.

Allen, W. D. (2007). State-Specific Multireference Coupled Cluster Theories: Chemical Applications of New Production-Level Methods and High-Order Excitation Studies of Model Systems. 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.

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.

Crawford, T. D., Sherrill, C. D., Valeev, E. F., Fermann, J. T., King, R. A., Leininger, M. L., . . . Allen, W. D. (2007). PSI3: An Open-Source Ab Initio Electronic Structure Package. Journal of Computational Chemistry, 28, 1610-1616.

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

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

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

Czinki, E., Csaszar, A. G., Magyarfalvi, G., Schreiner, P. R., & Allen, W. D. (2007). Secondary structures of peptides and proteins via NMR chemical-shielding anisotropy (CSA) parameters. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 129(6), 1568-1577. doi:10.1021/ja065461k

Allen, W. D. (2007). Complexity, Chaos, and Reality. In American Chemical Society, Northeast Georgia Section, Annual banquet. Athens, GA.

Allen, W. D. (2007). Commentary on the SQM Technique. in Molecular Quantum Mechanics, Analytic Gradients and Beyond, Selected Papers by P. Pulay, edited by Attila G. Császár, Géza Fogarasi, Henry F. Schaefer, and Péter G. Szalay (ELTE Institute of Chemistry, Budapest, Hungary, 2007)..

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.

Allen, W. D. (2006). State-Specific Multireference Coupled Cluster Theories: High-Order Excitation Studies of Model Systems and Applications of New Production-Level Codes. In XXII Southwest Theoretical Chemistry Conference. Austin, TX.

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

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

Allen, W. D. (2006). Predicting Secondary Structures of Peptides and Proteins via NMR Chemical Shielding Anisotropy (CSA) Parameters. In VII Girona Seminar on the Nature of the Chemical Bond. Girona, Spain.

Allen, W. D. (2006). High-Order Excitations in State-Specific and State-Universal Multireference Coupled Cluster Theories: Model Systems. In J. Heyrovsky Institute of Physical Chemistry, Academy of Sciences of Czech Republic. Prague, Czech Republic.

Allen, W. D., Bodi, A., Szalay, V., & Csaszar, A. G. (2006). Adiabatic approximations to internal rotation. JOURNAL OF CHEMICAL PHYSICS, 124(22). doi:10.1063/1.2207614

Allen, W. D. (2006). Popular Theoretical Methods Predict Arenes to be Nonplanar. In Southeastern Theoretical Chemistry Association (SETCA) Conference, Emory University. Atlanta, GA.

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

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.

Allen, W. D. (2006). Predicting Secondary Structures of Peptides and Proteins via NMR Chemical Shielding Anisotropy (CSA) Parameters. In Computational Chemistry: State of the Art and Perspectives (International Symposium in Honor of Gernot Frenking). Schloß Rauischholzhausen, Marburg, Germany.

Robertson, K. A., Wheeler, S., & Allen, W. D. (2006). In search of sub-chemically accurate C3H3 thermochemical parameters via computational focal-point extrapolation. 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:000238125902397&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Allen, W. D. (2006). Benzyne Pyrolysis and Disputed Soot Formation Intermediates. In University of Colorado, Boulder, Department of Chemistry. Boulder, CO.

Allen, W. D. (2006). The Intelligent Design Controversy. In American Chemical Society, Jacksonville, Florida Section, Annual banquet. Jacksonville, FL.

Allen, W. D. (2006). Current Interests and Applications in Quantum Chemistry. In University of North Florida, Department of Chemistry. Jacksonville, FL.

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

Schreiner, P. R., Reisenauer, H. P., Sattelmeyer, K. W., & Allen, W. D. (2005). H-C-SiH3: Direct generation and spectroscopic identification of ethylidene's cousin. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 127(35), 12156-12157. doi:10.1021/ja052043r

Sergeev, A. V., Goodson, D. Z., Wheeler, S. E., & Allen, W. D. (2005). On the nature of the Moller-Plesset critical point. JOURNAL OF CHEMICAL PHYSICS, 123(6). doi:10.1063/1.1991854

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

Allen, W. D. (2005). On the Nature of the Møller-Plesset Critical Point. In Fifth Congress of the International Society for Theoretical Chemical Physics (ISTCP). New Orleans, LA.

Allen, W. D. (2005). On the Nature of the Møller-Plesset Critical Point. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Knoxville, TN.

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.

Allen, W. D. (2005). Beyond Chemical Accuracy in Computational Combustion Chemistry. In 26th Combustion Research Meeting, U. S. Department of Energy. Warrenton, VA.

Allen, W. D. (2005). In Pursuit of the Ab Initio Limit for Thermochemistry and Vibrational Spectroscopy. In Comenius University, Department of Chemistry. Bratislava, Slovakia.

Allen, W. D. (2005). Quantum Chemistry in Counterfactual Universes. In Water of Life Conference. Varenna, Lake Como, Italy.

Allen, W. D. (2005). In Pursuit of the Ab Initio Limit for Thermochemistry and Vibrational Spectroscopy. In Gutenberg University, Department of Chemistry. Mainz, Germany.

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

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

Allen, W. D. (2005). An Improved General Method for Computing Anharmonic Zero-Point Vibrational Energies. In World Association of Theoretically Oriented Chemists (WATOC), 7th World Congress. Cape Town, South Africa.

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.

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

Allen, W. D. (2004). Next-Generation, Explicitly Correlated Electronic Structure Methods. In UMSI Conference: Computational Chemical Dynamics from Gas-Phase to Condensed-Phase Systems. Minneapolis, MN.

Allen, W. D., Czinki, E., & Csaszar, A. G. (2004). Molecular structure of proline. CHEMISTRY-A EUROPEAN JOURNAL, 10(18), 4512-4517. doi:10.1002/chem.200400112

Allen, W. D. (2004). In Pursuit of Subchemical Accuracy in Computational Thermochemistry. In American Chemical Society National Meeting, Division of Computers in Chemistry Symposium. Philadelphia, PA.

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

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.

Allen, W. D. (2004). Implications of Chaos and Complexity Theory. In National Faculty Leadership Conference. Washington, DC.

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

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.

Allen, W. D. (2004). An Improved General Method for Computing Anharmonic Zero-Point Vibrational Energies. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Oxford, MS.

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

Schreiner, P. R., Reisenauer, H. P., Allen, W. D., & Sattelmeyer, K. W. (2004). Triplet H-C-SiHCl2: Combined matrix-IR and CCSD(T) identification, and the role of the open-shell singlet state. ORGANIC LETTERS, 6(7), 1163-1166. doi:10.1021/ol049842j

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

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.

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

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

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

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

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

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

Császár, A. G., Tarczay, G., Leininger, M. L., Polyansky, O. L., Tennyson, J., & Allen, W. D. (2001). Dream or Reality: Complete Basis Set Full Configuration Interaction Potential Energy Hypersurfaces. In Spectroscopy from Space (pp. 317-339). Springer Science & Business Media.

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

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

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

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

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

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

East, A. L. L., & Allen, W. D. (2000). Comment on "High-Level ab initio and density functional study of the CH plus NO reaction product branching". JOURNAL OF PHYSICAL CHEMISTRY A, 104(6), 1362. doi:10.1021/jp991701p

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

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

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

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

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

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

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

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

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

Klippenstein, S. J., & Allen, W. D. (1997). Variable reaction coordinate direct RRKM theory. In BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS Vol. 101 (pp. 423-437). Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1997WR85400014&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Klippenstein, S. J., & Allen, W. D. (1997). Variable Reaction Coordinate Direct RRKM Theory. Berichte der Bunsengesellschaft/Physical Chemistry Chemical Physics, 423-437.

Allen, W. D., Csaszar, A. G., Szalay, V., & Mills, I. M. (1996). General derivative relations for anharmonic force fields. MOLECULAR PHYSICS, 89(5), 1213-1221. doi:10.1080/002689796173138

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

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

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

Csaszar, A. G., & Allen, W. D. (1996). The effect of 1s correlation on D-e,r(e), and omega(e) of first-row diatomics. JOURNAL OF CHEMICAL PHYSICS, 104(7), 2746-2748. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1996TU98500031&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=bccb20a1f2d949998a887c45eb30dd98

Klippenstein, S. J., East, A. L. L., & Allen, W. D. (1996). A High Level Ab Initio Map and Direct Statistical Treatment of the Fragmentation of Singlet Ketene. Journal of Chemical Physics, 118-140.

East, A. L. L., Allen, W. D., & Klippenstein, S. J. (1995). The Anharmonic Force Field and Equilibrium Molecular Structure of Ketene. Journal of Chemical Physics, 8506-8532.

Wladkowski, B. D., Allen, W. D., & Brauman, J. I. (1994). The SN2 Identity Exchange Reaction F– + CH3F → CH3F + F–: Definitive Ab Initio Predictions. Journal of Physical Chemistry, 13532-13540.

Wladkowski, B. D., East, A. L. L., Mihalick, J. E., Allen, W. D., & Brauman, J. I. (1994). The Proton-Transfer Surface of CH3OHF–. Journal of Chemical Physics, 2058-2088.

Allen, W. D. (1994). Ab Initio Methods for Vibrational Analyses: Rigorous Quantum Mechanical Foundations. In Proceedings of the Fourteenth International Conference on Raman Spectroscopy (pp. 218).

Klippenstein, S. J., East, A. L. L., & Allen, W. D. (1994). A First Principles Theoretical Determination of the Rate Constant for the Dissociation of Singlet Ketene. Journal of Chemical Physics, 9198-9201.

East, A. L. L., & Allen, W. D. (1993). The Heat of Formation of NCO. Journal of Chemical Physics, 4638-4650.

Klepeis, N. E., East, A. L. L., Császár, A. G., Allen, W. D., Lee, T. J., & Schwenke, D. W. (1993). The [FHCl]– Molecular Anion: Structural Aspects, Global Surface, and Vibrational Eigenspectrum. Journal of Chemical Physics, 3865-3897.

Allen, W. D., & Császár, A. G. (1993). On the Ab Initio Determination of Higher-Order Force Constants at Nonstationary Reference Geometries. Journal of Chemical Physics, 2983.

East, A. L. L., Johnson, C. S., & Allen, W. D. (1993). Characterization of the X1A' State of Isocyanic Acid. Journal of Chemical Physics, 1299-1328.

Allen, W. D., East, A. L. L., & Császár, A. G. (1993). Ab Initio Anharmonic Vibrational Analyses of Non-Rigid Molecules. In Structures and Conformations of Non-Rigid Molecules (pp. 343-373).

Wladkowski, B. D., Lim, K. F., Allen, W. D., & Brauman, J. I. (1992). The SN2 Identity Exchange Reaction ClCH2CN + Cl– →  Cl– + ClCH2CN: Experiment and Theory. Journal of the American Chemical Society, 9136-9153.

Allen, W. D., Császár, A. G., & Horner, D. A. (1992). The Puckering Inversion Barrier and Vibrational Spectrum of Cyclopentene. A Scaled Quantum Mechanical Force Field Algorithm. Journal of the American Chemical Society, 6834-6849.

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Allen, W. D., Jones, M. M., Mitchell, W. C., & Wilson, D. J. (1979). Absorbing Colloid Flotation of Cu(II) with a Chelating Surfactant. Separation Science and Technology, 769-776.

Articles Featuring Wesley Allen

Tuesday, July 21, 2015 - 9:30am

Wesley D. Allen, associate professor in the department of chemistry, is conducting research as a Mercator-fellow at the Institute for Organic Chemistry at Justus Liebig University Giessen (JLU).