Patrick Schneider
Affiliations: | 2016- | Chemistry | Yale University, New Haven, CT |
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| Yu Q, Schneider PE, Hammes-Schiffer S. (2022) Analytical gradients for nuclear-electronic orbital multistate density functional theory: Geometry optimizations and reaction paths. The Journal of Chemical Physics. 156: 114115 |
| Tao Z, Roy S, Schneider PE, et al. (2021) Analytical Gradients for Nuclear-Electronic Orbital Time-Dependent Density Functional Theory: Excited-State Geometry Optimizations and Adiabatic Excitation Energies. Journal of Chemical Theory and Computation |
| Schneider PE, Tao Z, Pavošević F, et al. (2021) Transition states, reaction paths, and thermochemistry using the nuclear-electronic orbital analytic Hessian. The Journal of Chemical Physics. 154: 054108 |
| Zhao L, Wildman A, Tao Z, et al. (2020) Nuclear-electronic orbital Ehrenfest dynamics. The Journal of Chemical Physics. 153: 224111 |
| Culpitt T, Yang Y, Schneider PE, et al. (2019) Molecular Vibrational Frequencies with Multiple Quantum Protons within the Nuclear-Electronic Orbital Framework. Journal of Chemical Theory and Computation |
| Schneider PE, Pavosevic F, Hammes-Schiffer S. (2019) Diagonal Born-Oppenheimer Corrections within the Nuclear-Electronic Orbital Framework. The Journal of Physical Chemistry Letters |
| Wang YH, Schneider PE, Goldsmith ZK, et al. (2019) Brønsted Acid Scaling Relationships Enable Control Over Product Selectivity from O Reduction with a Mononuclear Cobalt Porphyrin Catalyst. Acs Central Science. 5: 1024-1034 |
| Yang Y, Schneider PE, Culpitt T, et al. (2019) Molecular Vibrational Frequencies within the Nuclear-Electronic Orbital Framework. The Journal of Physical Chemistry Letters |
| Brorsen KR, Schneider PE, Hammes-Schiffer S. (2018) Alternative forms and transferability of electron-proton correlation functionals in nuclear-electronic orbital density functional theory. The Journal of Chemical Physics. 149: 044110 |
| Wang YH, Goldsmith ZK, Schneider PE, et al. (2018) Kinetic and Mechanistic Characterization of Low-Overpotential, H2O2-Selective Reduction of O2 Catalyzed by N2O2-Ligated Cobalt Complexes. Journal of the American Chemical Society |