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.
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).
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.
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).
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).
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).
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).
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).
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. 9, 6444-6449 (2018).
Sharon Hammes-Schiffer
John Gamble Kirkwood Professor of Chemistry
Sterling Chemistry Lab, Rm 178
Department of Chemistry
Yale University
225 Prospect Street, PO Box 208107
New Haven, CT 06520-8107
Phone: (203) 436-3936
e-mail: sharon.hammes-schiffer@yale.edu