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

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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. 9, 6444-6449 (2018).

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

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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

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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. 140, 15241-15251 (2018).

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

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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. 140, 10890-10899 (2018).

Controlling electrons and protons through theory: Molecular electrocatalysts to nanoparticles

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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

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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

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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

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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

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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).