Rowan Goudy
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 59 entries already.
Entries by Jiayun Zhong
Logan Smith
PCET and Electrochemical Interfaces
Ben’s paper on computational insights into the mechanism of nitric oxide generation from S-nitrosoglutathione catalyzed by a copper metal-organic framework is published at J. Am. Chem. Soc. !
Computational insights into the mechanism of nitric oxide generation from S-nitrosoglutathione catalyzed by a copper metal-organic framework,” J. Am. Chem. Soc.!
Joe’s paper on generalized nuclear-electronic orbital multistate density functional theory for multiple proton transfer processes is published at J. Phys. Chem. Lett. !
Joe’s paper on Generalized nuclear-electronic orbital multistate density functional theory for multiple proton transfer processes is published at J. Phys. Chem. Lett. !
Mathew’s paper in collaboration with Li Group on nuclear-electronic orbital QM/MM approach: Geometry optimizations and molecular dynamics is publised at J. Chem. Theory Comput. !
Mathew’s paper in collaboration with Li Group on Nuclear-electronic orbital QM/MM approach: Geometry optimizations and molecular dynamics is publised at J. Chem. Theory Comput. !
Design of an electrostatic frequency map for the NH stretch of the protein backbone and application to chiral sum frequency generation spectroscopy
345. D. Konstantinovsky, E. A. Perets, T. Santiago, K. Olesen, Z. Wang, A. V. Soudackov, E. C. Y. Yan, S. Hammes-Schiffer, “Design of an electrostatic frequency map for the NH stretch of the protein backbone and application to chiral sum frequency generation spectroscopy,” J. Phys. Chem. B (in press). DOI: 10.1021/acs.jpcb.3c00217
Direct proton-coupled electron transfer between interfacial tyrosines in ribonucleotide reductase
344. J. Zhong, C. R. Reinhardt, and S. Hammes-Schiffer, “Direct proton-coupled electron transfer between interfacial tyrosines in ribonucleotide reductase,” J. Am. Chem. Soc.145, 4784-4790 (2023). DOI: 10.1021/jacs.2c13615
Spectroscopic characterization of the divalent metal docking motif to isolated cyanobenzoate: Direct observation of tridentate binding to ortho-cyanobenzoate and implications for the CN response
343. A. Mohamed, S. C. Edington, M. Secor, J. R. Breton, S. Hammes-Schiffer, and M. A. Johnson, “Spectroscopic characterization of the divalent metal docking motif to isolated cyanobenzoate: Direct observation of tridentate binding to ortho-cyanobenzoate and implications for the CN response,” J. Phys. Chem. A 127, 1413-1421 (2023). DOI: 10.1021/acs.jpca.2c07658
QM/MM modeling of vibrational polariton induced energy transfer and chemical dynamics
342. T. E. Li and S. Hammes-Schiffer, “QM/MM modeling of vibrational polariton induced energy transfer and chemical dynamics,” J. Am. Chem. Soc. 145, 377-384 (2023). DOI: 10.1021/jacs.2c10170
Location
Contact
Sharon Hammes-Schiffer
Professor of Chemistry
Department of Chemistry
Frick Chemistry Laboratory
Princeton University
Princeton, New Jersey 08544
e-mail: shs566@princeton.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