Theoretical analysis of the inverted region in photoinduced proton-coupled electron transfer

253. Z. K. Goldsmith, A. V. Soudackov, and S. Hammes-Schiffer, “Theoretical analysis of the inverted region in photoinduced proton-coupled electron transfer,” Faraday Discuss(in press) DOI: 10.1039/c8fd00240a.

Proton discharge on a gold electrode from triethylammonium in acetonitrile: Theoretical modeling of potential-dependent kinetic isotope effects

248.  Z. K. Goldsmith, Y. C. Lam, A V. Soudackov, and S. Hammes-Schiffer, “Proton discharge on a gold electrode from triethylammonium in acetonitrile: Theoretical modeling of potential-dependent kinetic isotope effects,” J. Am. Chem. Soc. 141, 1084-1090 (2019).

Impact of mutations on the binding pocket of soybean lipoxygenase: Implications for proton-coupled electron transfer

244. P. Li, A. V. Soudackov, and S. Hammes-Schiffer, “Impact of mutations on the binding pocket of soybean lipoxygenase: Implications for proton-coupled electron transfer,” J. Phys. Chem. Lett. 96444-6449 (2018).

Fundamental insights into proton-coupled electron transfer in soybean lipoxygenase from quantum mechanical/molecular mechanical free energy simulations

235. P. Li, A. V. Soudackov, and S. Hammes-Schiffer, “Fundamental insights into proton-coupled electron transfer in soybean lipoxygenase from quantum mechanical/molecular mechanical free energy simulations,” J. Am. Chem. Soc. 140, 3068-3076 (2018).

Role of proton diffusion in the kinetics of proton-coupled electron transfer from photoreduced ZnO nanocrystals

234. S. Ghosh, A. V. Soudackov, and S. Hammes-Schiffer, “Role of proton diffusion in the kinetics of proton-coupled electron transfer from photoreduced ZnO nanocrystals,” ACS Nano. 11, 10295-10302 (2017).

Theoretical insights into proton-coupled electron transfer from a photoreduced ZnO nanocrystal to an organic radical

233. S. Ghosh, J. Castillo-Lora, A. V. Soudackov, J. M. Mayer, and S. Hammes-Schiffer, “Theoretical insights into proton-coupled electron transfer from a photoreduced ZnO nanocrystal to an organic radical,” Nano. Lett. 17, 5762-5767 (2017).

Enhanced rigidification within a double mutant of soybean lipoxygenase provides experimental support for vibronically nonadiabatic proton-coupled electron transfer models

226. S. Hu, A. V. Soudackov, S. Hammes-Schiffer, and J. P. Klinman, “Enhanced rigidification within a double mutant of soybean lipoxygenase provides experimental support for vibronically nonadiabatic proton-coupled electron transfer models,” ACS Catal. 7, 3569-3574 (2017).

Proton-coupled electron transfer reactions: Analytical rate constants and case study of kinetic isotope effects in lipoxygenase

216. A. V. Soudackov and S. Hammes-Schiffer, “Proton-coupled electron transfer reactions: Analytical rate constants and case study of kinetic isotope effects in lipoxygenase,” Farady Discuss. 195, 171-189 (2016).

Computational insights into five- versus six-coordinate iron center in ferrous soybean lipoxygenase

214. T. Yu, A. V. Soudackov, and S. Hammes-Schiffer, “Computational insights into five- versus six-coordinate iron center in ferrous soybean lipoxygenase,” J. Phys. Chem. Lett. 7, 3429-3433 (2016).

Electrochemical Electron Transfer and Proton-Coupled Electron Transfer: Effects of Double Layer and Ionic Environment on Solvent Reorganization Energies

208. S. Ghosh, A. V. Soudackov, and S. Hammes-Schiffer, “Electrochemical electron transfer and proton-coupled electron transfer: Effects of double layer and ionic environment on solvent reorganization energies,” J. Chem. Theory Comput. 12, 2917-2925 (2016).