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 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
Transition states, reaction paths, and thermochemistry using the nuclear-electronic orbital analytic Hessian
/in coraline, fabijan, patrick, Publications /by Coraline Tao297. P. E. Schneider, Z. Tao, F. Pavošević, E. Epifanovsky, X. Feng, and S. Hammes-Schiffer, “Transition states, reaction paths, and thermochemistry using the nuclear-electronic orbital analytic Hessian,” J. Chem. Phys. 154, 054108 (2021).
Nuclear-electronic orbital Ehrenfest dynamics
/in coraline, patrick, Publications /by Coraline Tao291. L. Zhao, A. Wildman, Z. Tao, P. Schneider, S. Hammes-Schiffer, and X. Li, “Nuclear-electronic orbital Ehrenfest dynamics,” J. Chem. Phys. 153, 224111 (2020).
Molecular vibrational frequencies with multiple quantum protons within the nuclear-electronic orbital framework
/in fabijan, patrick, Publications, tanner /by Coraline Tao266. T. Culpitt, Y. Yang, P. E. Schneider, F. Pavošević, and S. Hammes-Schiffer, “Molecular vibrational frequencies with multiple quantum protons within the nuclear-electronic orbital framework,” J. Chem. Theory Comput. 15, 6840-6849 (2019).
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).