Tanner Culpitt
Nuclear Electronic Orbital
(NEO) Method
Daniel Konstantinovsky
/in Graduate students, Team Members /by Coraline TaoPrediction of nonlinear spectra of biomolecules, biological PCET
Clorice Reinhardt
/in Graduate students, Team Members /by Coraline TaoPhotoinduced Proton-Coupled Electron Transfer (PCET)
Benjamin Rousseau
/in Graduate students, Team Members /by Coraline TaoNuclear Electronic Orbital (NEO) Method; PCET
Maxim Secor
/in Graduate students, Team Members /by Coraline TaoModeling of multi-proton coupled electron transfer and investigation of nuclear quantum effects at interfaces.
Patrick Schneider
/in Graduate students, Team Members /by Mioy HuynhNuclear Electronic Orbital (NEO) Method; PCET
David Stevens
/in Graduate students, Team Members /by Mioy HuynhMolecular Dynamics and QM/MM Studies of Small Ribozyme Mechanisms
Zhen Tao (Coraline)
/in Graduate students, Team Members /by Mioy HuynhNuclear Electronic Orbital
(NEO) Method
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