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 |
0.601 |
|
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 |
0.704 |
|
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 |
0.703 |
|
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 |
0.707 |
|
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 |
0.69 |
|
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 |
0.707 |
|
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 |
0.414 |
|
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 |
0.682 |
|
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 |
0.555 |
|
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 |
0.531 |
|
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