Fabijan Pavosevic
Nuclear Electronic Orbital (NEO) Method
Saswata Roy
/in Postdoctoral fellows, Team Members /by Coraline TaoSemi-classical dynamics on NEO Potential energy surfaces
Elvira R. Sayfutyarova
/in Postdoctoral fellows, Team Members /by Coraline TaoPhotoinduced PCET and Studies of Transition Metal Complexes in Biocatalysis
Robert Warburton
/in Postdoctoral fellows, Team Members /by Coraline TaoElectrochemical proton-coupled electron transfer
Qi Yu
/in Postdoctoral fellows, Team Members /by Coraline TaoNuclear Electronic Orbital (NEO) Method, Proton-Coupled Electron Transfer (PCET)
Location
Contact
Sharon Hammes-Schiffer
John Gamble Kirkwood Professor of Chemistry
Sterling Chemistry Lab, Rm 178
Department of Chemistry
Yale University
225 Prospect Street, PO Box 208107
New Haven, CT 06520-8107
Phone: (203) 436-3936
e-mail: sharon.hammes-schiffer@yale.edu
Collaborative Centers
Tags in Publications
[FeFe]-hydrogenase models [NiFe]-hydrogenase models BLUF catalysis coupled motions Density functional theory treatment Dihydrofolate reductase DNA DNA polymerase electron transfer Electron-proton correlation electrostatics enzyme catalysis Escherichia coli Hartree-Fock HDV ribozyme hydride transfer hydrogen atom transfer hydrogen bonding hydrogen evolution hydrogen tunneling inverted region behavior Ketosteroid Isomerase kinetic isotope effect Liver alcohol dehydrogenase metal ion molecular dynamics molecular electrocatalysts multicomponent density functional theory Nonadiabatic dynamics nonadiabaticity Nuclear quantum effects nuclear-electronic orbital photoinduced proton-coupled electron transfer protein motion proton relays Proton transfer proton-coupled electron transfer QM/MM reorganization energies ribozyme solvent dynamics Soybean lipoxygenase Surface hopping Vibrational analysis