Patrick Schneider
Nuclear Electronic Orbital (NEO) Method
Electrochemical Proton-Coupled Electron Transfer (PCET)
B.S. in Chemistry and Mathematics, 2016
Bradley University, Peoria, IL
Location
Contact
Sharon Hammes-Schiffer
John Gamble Kirkwood 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
Collaborative Centers
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 metal-solution interfaces molecular dynamics molecular electrocatalysts multicomponent density functional theory Nonadiabatic dynamics nonadiabaticity Nuclear quantum effects nuclear-electronic orbital photoinduced proton-coupled electron transfer protein motion proton relays Proton transfer proton-coupled electron transfer QM/MM reorganization energies ribozyme solvent dynamics Soybean lipoxygenase Surface hopping
Diagonal Born-Oppenheimer corrections within the nuclear-electronic orbital framework
/in patrick, Publications /by Coraline Tao258. P. E. Schneider, F. Pavošević, and S. Hammes-Schiffer, “Diagonal Born-Oppenheimer corrections within the nuclear-electronic orbital framework,” J. Phys. Chem. Lett. 10, 4639-4643 (2019).
Brønsted acid scaling relationships enable control over product selectivity from O2 reduction with a mononuclear cobalt porphyrin catalyst
/in patrick, Publications, zach /by Coraline Tao257. Y.-H. Wang, P. E. Schneider, Z. K. Goldsmith, B. Mondal, S. Hammes-Schiffer, and S. S. Stahl, “Brønsted acid scaling relationships enable control over product selectivity from O2 reduction with a mononuclear cobalt porphyrin catalyst,” ACS Cent. Sci. 5, 1024-1034 (2019).
Molecular vibrational frequencies within the nuclear-electronic orbital framework
/in fabijan, patrick, Publications, tanner, yang /by Coraline Tao250. Y. Yang, P. E. Schneider, T. Culpitt, F. Pavošević, and S. Hammes-Schiffer, “Molecular vibrational frequencies within the nuclear-electronic orbital framework,” J. Phys. Chem. Lett. 10, 1167-1172 (2019).
Kinetic and mechanistic characterization of low-overpotential, H2O2-selective reduction of O2 catalyzed by N2O2-ligated cobalt complexes
/in patrick, Publications, zach /by Coraline Tao241. Y.-H. Wang, Z. K. Goldsmith, P. E. Schneider, C. W. Anson, J. B. Gerken, S. Ghosh, S. Hammes-Schiffer, and S. S. Stahl, “Kinetic and mechanistic characterization of low-overpotential, H2O2-selective reduction of O2 catalyzed by N2O2-ligated cobalt complexes,” J. Am. Chem. Soc. 140, 10890-10899 (2018).
Alternative forms and transferability of electron-proton correlation functionals in nuclear-electronic orbital density functional theory
/in kurt, patrick, Publications /by Coraline Tao238. K. R. Brorsen, P. Schneider, and S. Hammes-Schiffer, “Alternative forms and transferability of electron-proton correlation functionals in nuclear-electronic orbital density functional theory,” J. Chem. Phys. 149, 044110 (2018).