168. A. Sirjoosingh, M. V. Pak, C. Swalina, and S. Hammes-Schiffer, “Reduced explicitly correlated Hartree-Fock approach within the nuclear-electronic orbital framework: Applications to positronic molecular systems,” J. Chem. Phys. 139, 034103 (2013).
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167. A. Sirjoosingh, M. V. Pak, C. Swalina, and S. Hammes-Schiffer, “Reduced explicitly correlated Hartree-Fock approach within the nuclear-electronic orbital framework: Theoretical formulation,” J. Chem. Phys.139, 034102 (2013).
166. B. H. Solis, Y. Yu, and S. Hammes-Schiffer, “Effects of ligand modification and protonation on metal oxime hydrogen evolution electrocatalysts,” Inorg. Chem. 52, 6994-6999 (2013).
165. C. T. Liu, P. Hanoian,, J. B. French, T. H. Pringle, S. Hammes-Schiffer, and S. J. Benkovic, “Functional significance of evolving protein sequence in dihydrofolate reductase from bacteria to humans,” Proc. Natl. Acad. Sci. USA 110, 10159-10164 (2013).
164. S. Horvath, L. E. Fernandez, A. M. Appel, and S. Hammes-Schiffer, “pH-dependent reduction potentials and proton-coupled electron transfer mechanisms in hydrogen-producing nickel molecular electrocatalysts,”Inorg. Chem. 52, 3643-3652 (2013).
163. L. E. Fernandez, S. Horvath, and S. Hammes-Schiffer, “Theoretical design of molecular electrocatalysts with flexible pendant amines for hydrogen production and oxidation,” J. Phys. Chem. Lett. 4, 542-546 (2013).
162. J. Chen, A. Ganguly, Z. Miswan, S. Hammes-Schiffer, P. C. Bevilacqua, and B. L. Golden, “Identification of the catalytic Mg2+ ion in the hepatitis delta virus ribozyme, ” Biochemistry 52, 557-567 (2013).
161. S. Hammes-Schiffer, “Catalytic efficiency of enzymes: A theoretical analysis,” Biochemistry 52, 2012-2020 (2013).
160. C. Ko, B. H. Solis, A. V. Soudackov, and S. Hammes-Schiffer, “Photoinduced proton-coupled electron transfer of hydrogen-bonded p-nitrophenyl-phenol-methylamine complex in solution,” J. Phys. Chem. B117, 316-325 (2013).
159. J. P. Layfield and S. Hammes-Schiffer, “Calculation of vibrational shifts of nitrile probes in the active site of ketosteroid isomerase upon ligand binding,” J. Am. Chem. Soc. 135, 717-725 (2013).
John Gamble Kirkwood Professor of Chemistry
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