Saswata Roy
Semi-classical dynamics on NEO Potential energy surfaces
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)
Phillips Hutchison
/in Graduate students, Team Members /by Coraline TaoPCET processes at electrochemical interfaces
Alexander Soudackov
/in Research faculty, Team Members /by Mioy HuynhProton-Coupled Electron Transfer (PCET); Molecular Dynamics
Daniel Konstantinovsky
/in Graduate students, Team Members /by Coraline TaoNonlinear spectra of biomolecules, biological PCET
William Lake
/in Graduate students, Team Members /by Coraline TaoPCET and electrochemical interfaces
Clorice Reinhardt
/in clorice, Graduate students, Team Members /by Coraline TaoBio-MD
Benjamin Rousseau
/in Graduate students, Team Members /by Coraline TaoNuclear Electronic Orbital (NEO) Method; PCET
Maxim Secor
/in Graduate students, Team Members /by Coraline Taomulti-PCET and nuclear quantum effects at interfaces
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 proton relays Proton transfer proton-coupled electron transfer QM/MM real-time nuclear-electronic orbital reorganization energies ribozyme solvent dynamics Soybean lipoxygenase Surface hopping Vibrational analysis