Millan Welman
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 43 entries already.
Entries by Jiayun Zhong
Rachel Stein
November 23, 2022 in Graduate students /by Jiayun ZhongNuclear Electronic Orbital (NEO) Method
Eno Paenurk
October 25, 2022 in Eno, Postdoctoral fellows /by Jiayun ZhongNEO Method; Tunneling
Managing the redox potential of PCET in Grotthuss-type proton wires
October 25, 2022 in max, Publications /by Jiayun Zhong334. E. Odella, M. Secor, E. A. R. Cruz, W. D. Guerra, M. N. Urrutia, P. A. Liddell, T. A. Moore, G. F. Moore, S. Hammes-Schiffer, and A. L. Moore, “Managing the redox potential of PCET in Grotthuss-type proton wires,” J. Am. Chem. Soc. 144, 16524-16534 (2022). DOI: 10.1021/jacs.2c05820
Multilevel computational studies reveal importance of axial ligand for oxygen reduction reaction on Fe-N-C materials
October 25, 2022 in phillips, Publications /by Jiayun Zhong333. P. Hutchison, P. S. Rice, R. E. Warburton, S. Raugei, and S. Hammes-Schiffer, “Multilevel computational studies reveal importance of axial ligand for oxygen reduction reaction on Fe-N-C materials,” J. Am. Chem. Soc. 144, 16524-16534 (2022). DOI: 10.1021/jacs.2c05779
Kinetic model for reversible radical transfer in ribonucleotide reductase
October 25, 2022 in alexander, clorice, dan, Publications /by Jiayun Zhong330. C. 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 119, e2202022119 (2022). DOI: 10.1073/pnas.2202022119
Max’s paper in collaboration with the Moore group on managing the redox potential of PCET in Grotthuss-type proton wires is published at J. Am. Chem. Soc.!
October 25, 2022 in News /by Jiayun ZhongMax’s paper in collaboration with the Moore group on managing the redox potential of PCET in Grotthuss-type proton wires is published at J. Am. Chem. Soc.! DOI: 10.1021/jacs.2c05820
Phillips’ paper in collaboration with the Raugei group on multilevel computational studies reveal importance of axial ligand for oxygen reduction reaction on Fe-N-C materials is published at J. Am. Chem. Soc.!
October 25, 2022 in News /by Jiayun ZhongPhillips’ paper in collaboration with the Raugei group on multilevel computational studies reveal importance of axial ligand for oxygen reduction reaction on Fe-N-C materials is published at J. Am. Chem. Soc.! DOI: 10.1021/jacs.2c05779
Kai Cui
August 31, 2022 in Postdoctoral fellows /by Jiayun ZhongProton-coupled electron transfer
Joseph Dickinson
June 24, 2022 in Graduate students /by Jiayun ZhongNuclear Electronic Orbital (NEO) Method
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