Maxim Secor
Modeling of multi-proton coupled electron transfer and investigation of nuclear quantum effects at interfaces
B.A./M.A. in Chemistry, 2015
Boston University, Boston, MA
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
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
Managing the redox potential of PCET in Grotthuss-type proton wires
334. 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
Artificial neural networks as propagators in quantum dynamics
313. 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