Simon P. Webb

An effective fragment method for modeling solvent effects in quantum mechanical calculations

Paul N. Day, Jan H. Jensen, Mark S. Gordon et al. · The Journal of Chemical Physics · 1996 · 598 citations

Chemical Kinetics, Engineering, Computational Chemistry +19

Multiconfigurational nuclear-electronic orbital approach: Incorporation of nuclear quantum effects in electronic structure calculations

Simon P. Webb, Tzvetelin D. Iordanov, Sharon Hammes‐Schiffer · The Journal of Chemical Physics · 2002 · 311 citations

Engineering, Nuclear Physics, Computational Chemistry +16

Hydride Transfer in Liver Alcohol Dehydrogenase:  Quantum Dynamics, Kinetic Isotope Effects, and Role of Enzyme Motion

Salomon R. Billeter, Simon P. Webb, Pratul K. Agarwal et al. · Journal of the American Chemical Society · 2001 · 204 citations

Free Energy, Engineering, Proton-coupled Electron Transfer +24

Computational Studies of the Mechanism for Proton and Hydride Transfer in Liver Alcohol Dehydrogenase

Pratul K. Agarwal, Simon P. Webb, Sharon Hammes‐Schiffer · Journal of the American Chemical Society · 2000 · 178 citations

Hydride Transfer, Benzyl Alcohol, Engineering +15

A derivation of the frozen-orbital unrestricted open-shell and restricted closed-shell second-order perturbation theory analytic gradient expressions

Christine M. Aikens, Simon P. Webb, Rob L. Bell et al. · Theoretical Chemistry Accounts · 2003 · 150 citations

Numerical Analysis, Engineering, Perturbation Method +9