Electrocatalysis in alkaline media and alkaline membrane-based energy technologies
/in Publications /by Jiayun ZhongUnderstanding hydrogen atom and hydride transfer processes during electrochemical alcohol and aldehyde oxidation
/in Publications, rob /by Jiayun Zhong317. M. T. Bender, R. Warburton, S. Hammes-Schiffer, and K.-S. Choi, “Understanding hydrogen atom and hydride transfer processes during electrochemical alcohol and aldehyde oxidation,” ACS Catal. 11, 15110-15124 (2021).DOI: 10.1021/acscatal.1c04163
Direct dynamics with nuclear-electronic orbital density functional theory
/in coraline, Publications, qi /by Jiayun Zhong316. Z. Tao, Q. Yu, S. Roy, and S. Hammes-Schiffer, “Direct dynamics with nuclear-electronic orbital density functional theory,” Acc. Chem. Res. 54, 4131-4141 (2021). DOI: 10.1021/acs.accounts.1c00516
Simulation of the chiral sum frequency generation response of supramolecular structures requires vibrational couplings
/in dan, Publications /by Jiayun Zhong315. D. Konstantinovsky, E. A. Perets, E. C. Y. Yan, and S. Hammes-Schiffer, “Simulation of the chiral sum frequency generation response of supramolecular structures requires vibrational couplings,” J. Phys. Chem. B 125, 12072-12081 (2021). DOI: 10.1021/acs.jpcb.1c06360
Investigation of the pKa of the nucleophilic O2′ of the hairpin ribozyme
/in alexander, Publications /by Jiayun Zhong314. A. J. Veenis, P. Li, A. V. Soudackov, S. Hammes-Schiffer, and P. C. Bevilacqua, “Investigation of the pKa of the nucleophilic O2′ of the hairpin ribozyme,” J. Phys. Chem. B 125, 11869-11883 (2021). DOI: 10.1021/acs.jpcb.1c06546
Artificial neural networks as propagators in quantum dynamics
/in alexander, max, Publications /by Jiayun Zhong313. M. Secor, A. V. Soudackov, and S. Hammes-Schiffer, “Artificial neural networks as propagators in quantum dynamics,” J. Phys. Chem. Lett. 12, 10654-10662 (2021). DOI: 10.1021/acs.jpclett.1c03117
Multi PCET in symmetrically substituted benzimidazoles
/in max, Publications /by Jiayun Zhong312. E. Odella, M. Secor, M. Elliot, T. L. Groy, T. A. Moore, S. Hammes-Schiffer, and A. L. Moore, “Multi PCET in symmetrically substituted benzimidazoles,” Chem. Sci. 12, 12667-12675 (2021). DOI: 10.1039/D1SC03782J
Multicapacitor approach to interfacial proton-coupled electron transfer thermodynamics at constant potential
/in alexander, phillips, Publications, rob /by Jiayun Zhong311. P. Hutchison, R. E. Warburton, A. V. Soudackov, and S. Hammes-Schiffer, “Multicapacitor approach to interfacial proton-coupled electron transfer thermodynamics at constant potential,” J. Phys. Chem. C 125, 21891-21901 (2021). DOI: 10.1021/acs.jpcc.1c04464
Proton-coupled defects impact O—H bond dissociation free energies on metal oxide surfaces
/in Publications, rob /by Jiayun Zhong310. R. E. Warburton, J. M. Mayer, and S. Hammes-Schiffer, “Proton-coupled defects impact O—H bond dissociation free energies on metal oxide surfaces,” J. Phys. Chem. Lett. 12, 9761-9767 (2021). DOI: 10.1021/acs.jpclett.1c02837
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