Simon P. Webb
VeraChem (United States)(US)
Publications by Year
Research Areas
Spectroscopy and Quantum Chemical Studies, Photochemistry and Electron Transfer Studies, Advanced Chemical Physics Studies, Free Radicals and Antioxidants, Computational Drug Discovery Methods
Most-Cited Works
- → An effective fragment method for modeling solvent effects in quantum mechanical calculations(1996)598 cited
- → Multiconfigurational nuclear-electronic orbital approach: Incorporation of nuclear quantum effects in electronic structure calculations(2002)312 cited
- → Hydride Transfer in Liver Alcohol Dehydrogenase: Quantum Dynamics, Kinetic Isotope Effects, and Role of Enzyme Motion(2001)204 cited
- → Computational Studies of the Mechanism for Proton and Hydride Transfer in Liver Alcohol Dehydrogenase(2000)178 cited
- → A derivation of the frozen-orbital unrestricted open-shell and restricted closed-shell second-order perturbation theory analytic gradient expressions(2003)150 cited
- → Determinants of the Relative Reduction Potentials of Type-1 Copper Sites in Proteins(2004)138 cited
- → Hydration dynamics of protons from photon initiated acids(1986)127 cited
- → Picosecond kinetics of the excited-state, proton-transfer reaction of 1-naphthol in water(1986)124 cited
- → Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes(2001)124 cited
- → Antenna size dependence of fluorescence decay in the core antenna of photosystem I: estimates of charge separation and energy transfer rates.(1987)116 cited