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).

Proton quantization and vibrational relaxation in nonadiabatic dynamics of photoinduced proton-coupled electron transfer in a solvated phenol-amine complex

205. P. Goyal, C. A. Schwerdtfeger, A. V. Soudackov, and S. Hammes-Schiffer, “Proton quantization and vibrational relaxation in nonadiabatic dynamics of photoinduced proton-coupled electron transfer in a solvated phenol-amine complex,” J. Phys. Chem. B 120, 2407-2417 (2016).

Nonadiabatic rate constants for proton transfer and proton-coupled electron transfer reactions in solution: Effects of quadratic term in the vibronic coupling expansion

200. A. V. Soudackov and S. Hammes-Schiffer, “Nonadiabatic rate constants for proton transfer and proton-coupled electron transfer reactions in solution: Effects of quadratic term in the vibronic coupling expansion,” J. Chem. Phys. 143, 194101 (2015).

Dependence of vibronic coupling on molecular geometry and environment: Bridging hydrogen atom transfer and electron-proton transfer

197. A. K. Harshan, T. Yu, A. V. Soudackov, and S. Hammes-Schiffer, “Dependence of vibronic coupling on molecular geometry and environment: Bridging hydrogen atom transfer and electron-proton transfer,” J. Am. Chem. Soc. 137, 13545-13555 (2015).

Nonadiabatic dynamics of photoinduced proton-coupled electron transfer in a solvated phenol-amine complex

189. P. Goyal, C. A. Schwerdtfeger, A. V. Soudackov, and S. Hammes-Schiffer, “Nonadiabatic dynamics of photoinduced proton-coupled electron transfer in a solvated phenol-amine complex,” J. Phys. Chem. B 119, 2758-2768 (2015).

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).

Extremely elevated room-temperature kinetic isotope effects quantify the critical role of barrier width in enzymatic C-H activation

178. S. Hu, S. C. Sharma, A. D. Scouras, A. V. Soudackov, C. A. Marcus Carr, S. Hammes-Schiffer, T. Alber, and J.P. Klinman, “Extremely elevated room-temperature kinetic isotope effects quantify the critical role of barrier width in enzymatic C-H activation,” J. Am. Chem. Soc. 136, 8157-8160 (2014).