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).

Controlling proton-coupled electron transfer in bio-inspired artificial photosynthetic relays

243. E. Odella, S. J. Mora, B. L. Wadsworth, M. T. Huynh, J. J. Goings, P. A. Liddell, T. L. Groy, M. Gervaldo, L. E. Sereno, D. Gust, T. A. Moore, G. F. Moore, S. Hammes-Schiffer, and A. L. Moore, “Controlling proton-coupled electron transfer in bio-inspired artificial photosynthetic relays,” J. Am. Chem. Soc. 140, 15450-15460 (2018). 

Propensity for proton relay and electrostatic impact of protein reorganization in Slr1694 BLUF photoreceptor

242. J. J. Goings, C. R. Reinhardt, and S. Hammes-Schiffer, “Propensity for proton relay and electrostatic impact of protein reorganization in Slr1694 BLUF photoreceptor,” J. Am. Chem. Soc. 14015241-15251 (2018).

Kinetic and mechanistic characterization of low-overpotential, H2O2-selective reduction of O2 catalyzed by N2O2-ligated cobalt complexes

241. Y.-H. Wang, Z. K. Goldsmith, P. E. Schneider, C. W. Anson, J. B. Gerken, S. Ghosh, S. Hammes-Schiffer, and S. S. Stahl, “Kinetic and mechanistic characterization of low-overpotential, H2O2-selective reduction of O2 catalyzed by N2O2-ligated cobalt complexes,” J. Am. Chem. Soc. 14010890-10899 (2018).

Controlling electrons and protons through theory: Molecular electrocatalysts to nanoparticles

240. S. Hammes-Schiffer, “Controlling electrons and protons through theory: Molecular electrocatalysts to nanoparticles,” Acc. Chem. Res. 51, 1975-1983 (2018).

Stability conditions and local minima in multicomponent Hartree-Fock and density functional theory

239. Y. Yang, T. Culpitt, Z. Tao and S. Hammes-Schiffer, “Stability conditions and local minima in multicomponent Hartree-Fock and density functional theory,” J. Chem. Phys. 149, 084105 (2018).

Alternative forms and transferability of electron-proton correlation functionals in nuclear-electronic orbital density functional theory

238. K. R. Brorsen, P. Schneider, and S. Hammes-Schiffer, “Alternative forms and transferability of electron-proton correlation functionals in nuclear-electronic orbital density functional theory,” J. Chem. Phys. 149, 044110 (2018).

Exploring the role of the third active site metal ion in DNA polymerase η with QM/MM free energy simulations

237. D. R. Stevens and S. Hammes-Schiffer, “Exploring the role of the third active site metal ion in DNA polymerase η with QM/MM free energy simulations,” J. Am. Chem. Soc. 140, 8965-8969 (2018).

Multicomponent time-dependent density functional theory: Proton and electron excitation energies

236. Y. Yang, T. Culpitt, and S. Hammes-Schiffer, “Multicomponent time-dependent density functional theory: Proton and electron excitation energies,” J. Phys. Chem. Lett. 9, 1765-1770 (2018).