Joseph Dickinson
Nuclear Electronic Orbital (NEO) Method
About Jiayun Zhong
This author has not written his bio yet.
But we are proud to say that Jiayun Zhong contributed 34 entries already.
Entries by Jiayun Zhong
Nuclear-electronic orbital approach to quantization of protons in periodic electronic structure calculations
May 3, 2022 in chris, coraline, Publications /by Jiayun Zhong329. J. Xu, R. Zhou, Z. Tao, C. Malbon, V. Blum, S. Hammes-Schiffer, and Y. Kanai, “Nuclear-electronic orbital approach to quantization of protons in periodic electronic structure calculations,” J. Chem. Phys. (submitted).
Kinetic model for reversible radical transfer in ribonucleotide reductase
May 3, 2022 in alexander, clorice, dan, Publications /by Jiayun Zhong328. R. Reinhardt, D. Konstantinovsky, A. V. Soudackov, and S. Hammes-Schiffer, “Kinetic model for reversible radical transfer in ribonucleotide reductase,” Proc. Nat. Acad. Sci. USA (in press).
Semiclassical real-time nuclear-electronic orbital approach for molecular polaritons: Unified theory of electronic and vibrational strong couplings
May 3, 2022 in Publications, Tao /by Jiayun Zhong327. T. E. Li, Z. Tao, and S. Hammes-Schiffer, “Semiclassical real-time nuclear-electronic orbital approach for molecular polaritons: Unified theory of electronic and vibrational strong couplings,” J. Chem. Theory Comp. (in press). DOI: 10.1021/acs.jctc.2c00096
Quantum simulations of vibrational strong coupling via path integrals
May 3, 2022 in Publications, Tao /by Jiayun Zhong326. T. E. Li, A. Nitzan, S. Hammes-Schiffer, and J. E. Subotnik, “Quantum simulations of vibrational strong coupling via path integrals,” J. Phys. Chem. Lett. 13, 3890-3895 (2022). DOI: 10.48550/arXiv.2203.03001
Role of water in proton-coupled electron transfer between tyrosine and cysteine in ribonucleotide reductase
May 3, 2022 in clorice, jiayun, Publications /by Jiayun Zhong325. J. Zhong, C. R. Reinhardt, and S. Hammes-Schiffer, “Role of water in proton-coupled electron transfer between tyrosine and cysteine in ribonucleotide reductase,” J. Am. Chem. Soc. 144, 7208-7214 (2022). DOI: 10.1021/jacs.1c13455
Cavity-modulated proton transfer reactions
May 3, 2022 in Publications /by Jiayun Zhong324. F. Pavošević, S. Hammes-Schiffer, A. Rubio, and J. Flick, “Cavity-modulated proton transfer reactions,” J. Am. Chem. Soc. 144, 4995-5002 (2022).DOI: 10.1021/jacs.1c13201
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