Investigation of the pKa of the nucleophilic O2′ of the hairpin ribozyme

314.  A. J. Veenis, P. Li, A. V. Soudackov, S. Hammes-Schiffer, and P. C. Bevilacqua, “Investigation of the pKa of the nucleophilic O2′ of the hairpin ribozyme,” J. Phys. Chem. B 125, 11869-11883 (2021). DOI: 10.1021/acs.jpcb.1c06546

Artificial neural networks as propagators in quantum dynamics

313. M. Secor, A. V. Soudackov, and S. Hammes-Schiffer, “Artificial neural networks as propagators in quantum dynamics,” J. Phys. Chem. Lett. 12, 10654-10662 (2021). DOI: 10.1021/acs.jpclett.1c03117

 

Multicapacitor approach to interfacial proton-coupled electron transfer thermodynamics at constant potential

311. P. Hutchison, R. E. Warburton, A. V. Soudackov, and S. Hammes-Schiffer, “Multicapacitor approach to interfacial proton-coupled electron transfer thermodynamics at constant potential,” J. Phys. Chem. C 125, 21891-21901 (2021). DOI: 10.1021/acs.jpcc.1c04464

Artificial neural networks as mappings between proton potentials, wave functions, densities, and energy levels

299. M. Secor, A. V. Soudackov, and S. Hammes-Schiffer, “Artificial neural networks as mappings between proton potentials, wave functions, densities, and energy levels,” J. Phys. Chem. Lett. 12, 2206-2212 (2021).

Theory of electrochemical proton-coupled electron transfer in diabatic vibronic representation: Application to proton discharge on metal electrodes in alkaline solution

290. Y.-C. Lam, A. V. Soudackov, and S. Hammes-Schiffer, “Theory of electrochemical proton-coupled electron transfer in diabatic vibronic representation: Application to proton discharge on metal electrodes in alkaline solution,” J. Phys. Chem. C 124, 27309-27322 (2020).

Theoretical study of shallow distance dependence of proton-coupled electron transfer in oligoproline metallopeptides

281. P. Li, A. V. Soudackov, B. Koronkiewicz, J. M. Mayer, and S. Hammes-Schiffer, “Theoretical study of shallow distance dependence of proton-coupled electron transfer in oligoproline metallopeptides,” J. Am. Chem. Soc. 142, 13795-13804 (2020).

Theory of proton discharge on metal electrodes: Electronically adiabatic model

254. Y.-C. Lam, A. V. Soudackov, Z. K. Goldsmith, and S. Hammes-Schiffer, “Theory of proton discharge on metal electrodes: Electronically adiabatic model,” J. Phys. Chem.123, 12335-12345 (2019).

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. 216, 363-378 (2019).

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).