About Coraline Tao
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But we are proud to say that Coraline Tao contributed 159 entries already.
Entries by Coraline Tao
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. 216, 363-378 (2019).
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. 150, 161102 (2019).
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).
Location
Contact
Sharon Hammes-Schiffer
Professor of Chemistry
Department of Chemistry
Frick Chemistry Laboratory
Princeton University
Princeton, New Jersey 08544
e-mail: shs566@princeton.edu