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).

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).

Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities

231. Y. Yang, K. R. Brorsen, T. Culpitt, M. V. Pak, and S. Hammes-Schiffer, “Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities,” J. Chem. Phys. 147, 114113 (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).

Multicomponent density functional theory: Impact of nuclear quantum effects on proton affinities and geometries

232. K. R. Brorsen, Y. Yang, and S. Hammes-Schiffer, “Multicomponent density functional theory: Impact of nuclear quantum effects on proton affinities and geometries,” J. Phys. Chem. Lett. 8, 3488-3493 (2017).

Interplay between terminal and bridging diiron hydrides in neutral and oxidized states

230. X. Yu, C.-H Tung, W. Wang, M. T. Huynh, D. L. Gray, S. Hammes-Schiffer, and T. B. Rauchfuss, “Interplay between terminal and bridging diiron hydrides in neutral and oxidized states,” Organometallics 36, 2245-2253 (2017).

Concerted one-electron two-proton transfer processes in models inspired by the Tyr-His couple of photosystem II

229. M.T. Huynh, S. J. Mora, M. Villalba, M.E. Tejeda-Ferrari, P. A. Liddell, B. R. Cherry, A.-L. Teillout, C. W. Machan, C. P. Kubiak, D. Gust, T. A. Moore, S. Hammes-Schiffer, and A. L. Moore, “Concerted one-electron two-proton transfer processes in models inspired by the Tyr-His couple of photosystem II,” ACS Cent. Sci. 3, 372-380 (2017).