Matthew Tremblay
Biological System Molecular Dynamics Simulations
Millan Welman
Nuclear Electronic Orbital (NEO) Method
Rachel Stein
Nuclear Electronic Orbital (NEO) Method
Joseph Dickinson
Nuclear Electronic Orbital (NEO) Method
James Raymon Breton
Joint student with the Johnson group
Mathew Chow
Nuclear Electronic Orbital (NEO) Method
Phillips Hutchison
PCET processes at electrochemical interfaces
Daniel Konstantinovsky
Nonlinear spectra of biomolecules, biological PCET
William Lake
Proton-Coupled Electron Transfer and electrochemical interfaces
Benjamin Rousseau
Nuclear Electronic Orbital (NEO) Method; BioMD; PCET
Location
Contact
Sharon Hammes-Schiffer
Sterling 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
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