Role of pendant proton relays and proton-coupled electron transfer on the hydrogen evolution reaction by nickel hangman porphyrins

183. D. K. Bediako, B. H. Solis, D. K. Dogutan, M. M. Roubelakis, A. G. Maher, C. H. Lee, M. B. Chambers, S. Hammes-Schiffer, and D. G. Nocera, “Role of pendant proton relays and proton-coupled electron transfer on the hydrogen evolution reaction by nickel hangman porphyrins,” Proc. Natl. Acad. Sci. USA 111, 15001-15006 (2014).

Probing nonadiabaticity in the proton-coupled electron transfer reaction catalyzed by soybean lipoxygenase

182. A. V. Soudackov and S. Hammes-Schiffer, “Probing nonadiabaticity in the proton-coupled electron transfer reaction catalyzed by soybean lipoxygenase,” J. Phys. Chem. Lett. 5, 3274-3278 (2014).

Proton-coupled electron transfer in molecular electrocatalysis: Theoretical methods and design principles

177. B. H. Solis and S. Hammes-Schiffer, “Proton-coupled electron transfer in molecular electrocatalysis: Theoretical methods and design principles,” Inorg. Chem. 53, 6427-6443 (2014).

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).