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).

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).