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

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(in press) DOI: 10.1039/c8fd00240a.

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

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. (in press).

Concerted proton-electron transfer reactions in the Marcus inverted region

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

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

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

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).

Electron-coupled double proton transfer in the Slr1694 BLUF photoreceptor: A multireference electronic structure study

247. E. R. Sayfutyarova, J. J. Goings, and S. Hammes-Schiffer, “Electron-coupled double proton transfer in the Slr1694 BLUF photoreceptor: A multireference electronic structure study,” J. Phys. Chem. B 123, 439-447 (2019).

Multicomponent coupled cluster singles and doubles theory within the nuclear-electronic orbital framework

246. F. Pavošević, T. Culpitt, and S. Hammes-Schiffer, “Multicomponent coupled cluster singles and doubles theory within the nuclear-electronic orbital framework,” J. Chem. Theory Comput. 15, 338-347 (2019).

Impact of mutations on the binding pocket of soybean lipoxygenase: Implications for proton-coupled electron transfer

244. P. Li, A. V. Soudackov, and S. Hammes-Schiffer, “Impact of mutations on the binding pocket of soybean lipoxygenase: Implications for proton-coupled electron transfer,” J. Phys. Chem. Lett. 96444-6449 (2018).