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Patrick Schneider - Publications

Affiliations: 
2016- Chemistry Yale University, New Haven, CT 
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10 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Yu Q, Schneider PE, Hammes-Schiffer S. Analytical gradients for nuclear-electronic orbital multistate density functional theory: Geometry optimizations and reaction paths. The Journal of Chemical Physics. 156: 114115. PMID 35317589 DOI: 10.1063/5.0085344  0.599
2021 Tao Z, Roy S, Schneider PE, Pavošević F, Hammes-Schiffer S. 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. PMID 34260237 DOI: 10.1021/acs.jctc.1c00454  0.703
2021 Schneider PE, Tao Z, Pavošević F, Epifanovsky E, Feng X, Hammes-Schiffer S. Transition states, reaction paths, and thermochemistry using the nuclear-electronic orbital analytic Hessian. The Journal of Chemical Physics. 154: 054108. PMID 33557565 DOI: 10.1063/5.0033540  0.702
2020 Zhao L, Wildman A, Tao Z, Schneider P, Hammes-Schiffer S, Li X. Nuclear-electronic orbital Ehrenfest dynamics. The Journal of Chemical Physics. 153: 224111. PMID 33317298 DOI: 10.1063/5.0031019  0.705
2019 Culpitt T, Yang Y, Schneider PE, Pavosevic F, Hammes-Schiffer S. Molecular Vibrational Frequencies with Multiple Quantum Protons within the Nuclear-Electronic Orbital Framework. Journal of Chemical Theory and Computation. PMID 31618582 DOI: 10.1021/Acs.Jctc.9B00665  0.688
2019 Schneider PE, Pavosevic F, Hammes-Schiffer S. Diagonal Born-Oppenheimer Corrections within the Nuclear-Electronic Orbital Framework. The Journal of Physical Chemistry Letters. PMID 31347849 DOI: 10.1021/Acs.Jpclett.9B01803  0.706
2019 Wang YH, Schneider PE, Goldsmith ZK, Mondal B, Hammes-Schiffer S, Stahl SS. Brønsted Acid Scaling Relationships Enable Control Over Product Selectivity from O Reduction with a Mononuclear Cobalt Porphyrin Catalyst. Acs Central Science. 5: 1024-1034. PMID 31263762 DOI: 10.1021/Acscentsci.9B00194  0.412
2019 Yang Y, Schneider PE, Culpitt T, Pavosevic F, Hammes-Schiffer S. Molecular Vibrational Frequencies within the Nuclear-Electronic Orbital Framework. The Journal of Physical Chemistry Letters. PMID 30776246 DOI: 10.1021/Acs.Jpclett.9B00299  0.681
2018 Brorsen KR, Schneider PE, Hammes-Schiffer S. Alternative forms and transferability of electron-proton correlation functionals in nuclear-electronic orbital density functional theory. The Journal of Chemical Physics. 149: 044110. PMID 30068159 DOI: 10.1063/1.5037945  0.552
2018 Wang YH, Goldsmith ZK, Schneider PE, Anson CW, Gerken JB, Ghosh S, Hammes-Schiffer S, Stahl SS. Kinetic and Mechanistic Characterization of Low-Overpotential, H2O2-Selective Reduction of O2 Catalyzed by N2O2-Ligated Cobalt Complexes. Journal of the American Chemical Society. PMID 30060652 DOI: 10.1021/Jacs.8B06394  0.529
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