Computational investigation of [FeFe]-hydrogenase models: Characterization of singly and doubly protonated intermediates and mechanistic insights

181. M. T. Huynh, W. Wang, T. B. Rauchfuss, and S. Hammes-Schiffer, “Computational investigation of [FeFe]-hydrogenase models: Characterization of singly and doubly protonated intermediates and mechanistic insights,” Inorg. Chem. 53, 10301-10311 (2014).

Protonation of nickel-iron hydrogenase models proceeds after isomerization at nickel.

180. M. T. Huynh, D. Schilter, S. Hammes-Schiffer, and T. B. Rauchfuss, “Protonation of nickel-iron hydrogenase models proceeds after isomerization at nickel,” J. Am. Chem. Soc. 136, 12385-12395 (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).

Effects of ligand modification and protonation on metal oxime hydrogen evolution electrocatalysts

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).

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).

Theoretical design of molecular electrocatalysts with flexible pendant amines for hydrogen production and oxidation

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).

Computational study of anomalous reduction potentials for hydrogen evolution catalyzed by cobalt dithiolene complexes

157. B. H. Solis and S. Hammes-Schiffer, “Computational study of anomalous reduction potentials for hydrogen evolution catalyzed by cobalt dithiolene complexes,” J. Am. Chem. Soc. 134, 15253-15256 (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).

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).

Substituent effects on cobalt diglyoxime catalysts for hydrogen evolution

148. B. H. Solis and S. Hammes-Schiffer, “Substituent effects on cobalt diglyoxime catalysts for hydrogen evolution,” J. Am. Chem. Soc. 133, 19036-19039 (2011).