pH-dependent reduction potentials and proton-coupled electron transfer mechanisms in hydrogen-producing nickel molecular electrocatalysts

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).

Photoinduced proton-coupled electron transfer of hydrogen-bonded p-nitrophenyl-phenol-methylamine complex in solution

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).

Nonadiabatic dynamics of photoinduced proton-coupled electron transfer: Comparison of explicit and implicit solvent simulations

156. B. Auer, A. V. Soudackov, and S. Hammes-Schiffer, “Nonadiabatic dynamics of photoinduced proton-coupled electron transfer: Comparison of explicit and implicit solvent simulations,” J. Phys. Chem. B 116, 7695-7708 (2012).

Insights into proton-coupled electron transfer mechanisms of electrocatalytic H2 oxidation and production

153. S. Horvath, L. E. Fernandez, A. V. Soudackov, and S. Hammes-Schiffer, “Insights into proton-coupled electron transfer mechanisms of electrocatalytic H2 oxidation and production,” Proc. Natl. Acad. Sci. USA109, 15663-15668 (2012).

Proton-coupled electron transfer: Classification scheme and guide to theoretical methods

152. S. Hammes-Schiffer, “Proton-coupled electron transfer: Classification scheme and guide to theoretical methods,” Energy and Environ. Sci. 5, 7696-7703 (2012).

Theoretical analysis of the sequential proton-coupled electron transfer mechanisms for H2 oxidation and production pathways catalyzed by nickel molecular electrocatalysts

151. L. E. Fernandez, S. Horvath, and S. Hammes-Schiffer, “Theoretical analysis of the sequential proton-coupled electron transfer mechanisms for H2 oxidation and production pathways catalyzed by nickel molecular electrocatalysts,” J. Phys. Chem. C 116, 3171-3180 (2012).

Diabatization schemes for generating charge-localized electron-proton vibronic states in proton-coupled electron transfer systems

144. A. Sirjoosingh and S. Hammes-Schiffer, “Diabatization schemes for generating charge-localized electron-proton vibronic states in proton-coupled electron transfer systems,” J. Chem. Theory Comput. 7, 2831-2841 (2011).

When electrons and protons get excited

140. S. Hammes-Schiffer, “When electrons and protons get excited,” Proc. Natl. Acad. Sci. USA 108, 8531-8532 (2011).

Theoretical analysis of proton relays in electrochemical proton-coupled electron transfer

139. B. Auer, L. E. Fernandez, and S. Hammes-Schiffer, “Theoretical analysis of proton relays in electrochemical proton-coupled electron transfer,” J. Am. Chem. Soc. 133, 8282-8292 (2011).

Current theoretical challenges in proton-coupled electron transfer: Electron-proton nonadiabaticity, proton relays, and ultrafast dynamics

138. S. Hammes-Schiffer, “Current theoretical challenges in proton-coupled electron transfer: Electron-proton nonadiabaticity, proton relays, and ultrafast dynamics,” J. Phys. Chem. Lett. 2, 1410-1416 (2011).