Zhen Tao (Coraline)
Nuclear Electronic Orbital (NEO) Method
B.S. in Chemistry, 2016
Davidson College, Davidson, NC
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 Artificial photosynthesis catalysis cobalt diglyoxime condensed phase coupled motions Density functional theory treatment Dihydrofolate reductase DNA DNA polymerase electron transfer Electron-proton correlation electrostatics enzyme catalysis enzymes Escherichia coli Hartree-Fock HDV ribozyme hydride transfer hydrogen atom transfer hydrogen bonding hydrogen evolution hydrogen tunneling 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 Soybean lipoxygenase Surface hopping
Stability conditions and local minima in multicomponent Hartree-Fock and density functional theory
/in coraline, Publications, tanner, yang /by Coraline Tao239. Y. Yang, T. Culpitt, Z. Tao and S. Hammes-Schiffer, “Stability conditions and local minima in multicomponent Hartree-Fock and density functional theory,” J. Chem. Phys. 149, 084105 (2018).