Current Research

The Wheeler Group works to understand the effects that govern noncovalent interactions through the application of computational chemistry and to exploit these interactions in the design of more effective asymmetric catalysts, organic materials, and pharmaceuticals. A hallmark of their work is the emphasis on building predictive conceptual models and the automation of computational workflows.

To this end, they employ computational chemistry methods ranging from high-accuracy ab initio methods [MP2, CCSD(T), etc] and density functional theory (DFT) to classical molecular dynamics (MD) simulations.

Selected Publications

Nimmagadda, S. Krishna; Mallojjala, S. Chandra; Woztas, L. ; Wheeler, S. E. ; Antilla, J. C. Enantioselective Synthesis of Chiral Oxime Ethers: Desymmetrization and Dynamic Kinetic Resolution of Substituted Cyclohexanones. Angewandte Chemie International Edition 2017, 56, 2454 - 2458.
Guan, Y. ; Wheeler, S. E. Automated Quantum Mechanical Predictions of Enantioselectivity in a Rhodium-Catalyzed Asymmetric Hydrogenation. Angewandte Chemie International Edition 2017, 56, 9101 - 9105.
Maji, R. ; Champagne, P. Alexandre; Houk, K. N. ; Wheeler, S. E. Activation Mode and Origin of Selectivity in Chiral Phosphoric Acid-Catalyzed Oxacycle Formation by Intramolecular Oxetane Desymmetrizations. ACS Catalysis 2017, 7, 7332 - 7339.
Maji, R. ; Wheeler, S. E. Importance of Electrostatic Effects in the Stereoselectivity of NHC-Catalyzed Kinetic Resolutions. Journal of the American Chemical Society 2017, 139, 12441 - 12449.
Wheeler, S. E. ; Seguin, T. J. ; Guan, Y. ; Doney, A. C. Noncovalent Interactions in Organocatalysis and the Prospect of Computational Catalyst Design. Accounts of Chemical Research 2016, 49, 1061 - 1069.
Seguin, T. J. ; Wheeler, S. E. Stacking and Electrostatic Interactions Drive the Stereoselectivity of Silylium-Ion Asymmetric Counteranion-Directed Catalysis. Angewandte Chemie International Edition 2016, 55, 15889 - 15893.
Wheeler, S. E. Understanding Substituent Effects in Noncovalent Interactions Involving Aromatic Rings. Accounts of Chemical Research 2013, 46, 1029 - 1038.