• Publications
  • Influence
Role of the base in Buchwald-Hartwig amination.
The Buchwald-Hartwig amination has been investigated theoretically and experimentally to examine the scope of possible bases under different reaction conditions. Nonpolar solvents resist theExpand
  • 37
Stereoselectivity in Asymmetric Catalysis: The Case of Ruthenium-Catalyzed Ketone Hydrogenation.
The ruthenium-catalyzed asymmetric hydrogenation of simple ketones to generate enantiopure alcohols is an important process widely used in the fine chemical, pharmaceutical, fragrance, and flavorExpand
  • 17
Anomeric Effects in Sulfamides.
Sulfamides, together with their simpler sulfonamide analogs, are common functional groups in a significant number of biologically active compounds. This is partly due to their unique electronicExpand
  • 8
Improving the Q2MM method for transition state force field modeling
The Quantum‐to‐molecular mechanics method (Q2MM) for converting quantum mechanical transition states (TSs) to molecular mechanical minima has been modified to allow a fit to the “natural” reaction mode eigenvalue, but can potentially give false responses to steric interactions. Expand
  • 6
Rapid virtual screening of enantioselective catalysts using CatVS
The development of computational tools to support organic synthesis, including the prediction of reaction pathways, optimization and selectivity, is a topic of intense current interest. TransitionExpand
  • 11
Revisiting the Stereodetermining Step in Enantioselective Iridium-Catalyzed Imine Hydrogenation
The mechanism for the iridium-catalyzed asymmetric hydrogenation of prochiral imines has been investigated for an experimentally relevant ligand–substrate combination using DFT calculations. TheExpand
  • 7