Electrocatalytic oxidation of alcohol with cobalt triphosphine complexes

304. S. P. Heins, P. E. Schneider, A. L Speelman, S. Hammes-Schiffer, and A. M. Appel, “Electrocatalytic oxidation of alcohol with cobalt triphosphine complexes,” ACS Catalyl. 11, 6384-6389 (2021).

Transition states, reaction paths, and thermochemistry using the nuclear-electronic orbital analytic Hessian

297. 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

291. 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

266. 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

258. 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

257. 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

250. 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

241. 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

238. 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).