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 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 metal-solution interfaces 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
Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium
/in coraline, Publications /by Coraline Tao264. Z. Tao, Y. Yang, and S. Hammes-Schiffer, “Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium,” J. Chem. Phys. 151, 124102 (2019).
Enhancing the applicability of multicomponent time-dependent density functional theory
/in coraline, fabijan, Publications, tanner, yang /by Coraline Tao255. T. Culpitt, Y. Yang, F. Pavošević, Z. Tao, and S. Hammes-Schiffer, “Enhancing the applicability of multicomponent time-dependent density functional theory,” J. Chem. Phys. 150, 201101 (2019).
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).