Development of nuclear basis sets for multicomponent quantum chemistry methods
280. Q. Yu, F. Pavošević, and S. Hammes-Schiffer, “Development of nuclear basis sets for multicomponent quantum chemistry methods,” J. Chem. Phys. 152, 244123 (2020).
About Coraline Tao
This author has yet to write their bio.Meanwhile lets just say that we are proud Coraline Tao contributed a whooping 138 entries.
Entries by Coraline Tao
Environmental effects on guanine-thymine mispair tautomerization explored with quantum mechanical/molecular mechanical free energy simulations
August 8, 2020 in pengfei, Publications /by Coraline Tao277. P. Li, A. Rangadurai, H. M. Al-Hashimi, and S. Hammes-Schiffer, “Environmental effects on guanine-thymine mispair tautomerization explored with quantum mechanical/molecular mechanical free energy simulations,” J. Am. Chem. Soc. 142, 11183-11191 (2020).
Real-time time-dependent nuclear-electronic orbital approach: Dynamics beyond the Born-Oppenheimer approximation
May 15, 2020 in coraline, fabijan, Publications /by Coraline Tao275. L. Zhao, Z. Tao, F. Pavošević, A. Wildman, S. Hammes-Schiffer, and X. Li, “Real-time time-dependent nuclear-electronic orbital approach: Dynamics beyond the Born-Oppenheimer approximation,” J. Phys. Chem. Lett. 11, 4052-4058 (2020).
Multicomponent quantum chemistry: Integrating electronic and nuclear quantum effects via the nuclear-electronic orbital method
May 15, 2020 in fabijan, Publications, tanner /by Coraline Tao273. F.Pavošević, T. Culpitt, and S. Hammes-Schiffer, “Multicomponent quantum chemistry: Integrating electronic and nuclear quantum effects via the nuclear-electronic orbital method,” Chem. Rev. 120, 4222-4253 (2020).
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