Modeling electron transfer in diffusive multidimensional electrochemical systems

/in /by

256. A. J. Coffman, A. K. Harshan, S. Hammes-Schiffer, and J. E. Subotnik, “Modeling electron transfer in diffusive multidimensional electrochemical systems,” J. Phys. Chem. C 123, 13304-13317 (2019).

Enhancing the applicability of multicomponent time-dependent density functional theory

/in , , , , /by

255. T. Culpitt, Y. Yang, F. Pavošević, Z. Tao, and S. Hammes-Schiffer, “Enhancing the applicability of multicomponent time-dependent density functional theory,” J. Chem. Phys. 150, 201101 (2019).

Theory of proton discharge on metal electrodes: Electronically adiabatic model

/in , , , /by

254. Y.-C. Lam, A. V. Soudackov, Z. K. Goldsmith, and S. Hammes-Schiffer, “Theory of proton discharge on metal electrodes: Electronically adiabatic model,” J. Phys. Chem. C 123, 12335-12345 (2019).

Brønsted acid scaling relationships enable control over product selectivity from O2 reduction with a mononuclear cobalt porphyrin catalyst

/in , , /by

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).

Theoretical analysis of the inverted region in photoinduced proton-coupled electron transfer

/in , , /by

253. Z. K. Goldsmith, A. V. Soudackov, and S. Hammes-Schiffer, “Theoretical analysis of the inverted region in photoinduced proton-coupled electron transfer,” Faraday Discuss. 216, 363-378 (2019).

Multicomponent equation-of-motion coupled cluster singles and doubles: Theory and calculation of excitation energies for positronium hydride

/in , /by

252. F. Pavošević and S. Hammes-Schiffer, “Multicomponent equation-of-motion coupled cluster singles and doubles: Theory and calculation of excitation energies for positronium hydride,” J. Chem. Phys. 150, 161102 (2019).

Concerted proton-electron transfer reactions in the Marcus inverted region

/in , /by

251. G. A. Parada, Z. K. Goldsmith, S. Kolmar, B. P. Rimgard, B. Q. Mercado, L. Hammarström, S. Hammes-Schiffer, and J. M. Mayer, “Concerted proton-electron transfer reactions in the Marcus inverted region,” Science (published on-line 4/11/19), DOI: 10.1126/science.aaw4675.

Molecular vibrational frequencies within the nuclear-electronic orbital framework

/in , , , , /by

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).

Constructing molecular π-orbital active spaces for multireference calculations of conjugated systems

/in , /by

249. E. R. Sayfutyarova and S. Hammes-Schiffer, “Constructing molecular π-orbital active spaces for multireference calculations of conjugated systems,” J. Chem. Theory Comput. 15, 1679-1689 (2019).

Proton discharge on a gold electrode from triethylammonium in acetonitrile: Theoretical modeling of potential-dependent kinetic isotope effects

/in , , , /by

248.  Z. K. Goldsmith, Y. C. Lam, A V. Soudackov, and S. Hammes-Schiffer, “Proton discharge on a gold electrode from triethylammonium in acetonitrile: Theoretical modeling of potential-dependent kinetic isotope effects,” J. Am. Chem. Soc. 141, 1084-1090 (2019).