301. C. R. Reinhardt, E. Sayfutyarova, J. Zhong, and S. Hammes-Schiffer, “Glutamate mediates proton-coupled electron transfer between tyrosines 730 and 731 in Escherichia coli ribonucleotide reductase,” J. Am. Chem. Soc. 143, 6054-6059 (2021).
300. L. Zhao, A. Wildman, F. Pavošević, J. C. Tully, S. Hammes-Schiffer, and X. Li, “Excited state intramolecular proton transfer with nuclear-electronic orbital Ehrenfest dynamics,” J. Phys. Chem. Lett. 12, 3497-3502 (2021).
299. M. Secor, A. V. Soudackov, and S. Hammes-Schiffer, “Artificial neural networks as mappings between proton potentials, wave functions, densities, and energy levels,” J. Phys. Chem. Lett. 12, 2206-2212 (2021).
298. F. Pavošević, Z. Tao, and S. Hammes-Schiffer, “Multicomponent coupled cluster singles and doubles with density fitting: Protonated water tetramers with quantized protons,” J. Phys. Chem. Lett. 12, 1631-1637 (2021).
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).
295. C. R. Reinhardt, R. Sequeira, C. Tommos, and S. Hammes-Schiffer, “Computing proton-coupled redox potentials of fluorotyrosines in a protein environment,” J. Phys. Chem. B. 125, 128-136 (2021).
294. W. D. Guerra, E. Odella, M. Secor, J. J. Goings, M. N. Urrutia, B. L. Wadsworth, M. Gervaldo, L. E. Sereno, T. A. Moore, G. F. Moore, S. Hammes-Schiffer, and A. L. Moore, “The role of intact hydrogen-bond networks in multiproton-coupled electron transfer,” J. Am. Chem. Soc. 142, 21842-21851 (2020).
293. E. A. Perets, D. Konstantinovsky, L. Fu, J. Chen, H.-F. Wang, S. Hammes-Schiffer, and E. C.-Y. Yan, “Mirror-image antiparallel β-sheets organize water molecules into superstructures with opposite chirality,” Proc. Nat. Acad. Sci. USA 117, 32902-32909 (2020).
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).
290. Y.-C. Lam, A. V. Soudackov, and S. Hammes-Schiffer, “Theory of electrochemical proton-coupled electron transfer in diabatic vibronic representation: Application to proton discharge on metal electrodes in alkaline solution,” J. Phys. Chem. C 124, 27309-27322 (2020).
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