Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium

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264. Z. Tao, Y. Yang, and S. Hammes-Schiffer, “Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium,” J. Chem. Phys. 151, 124102 (2019).

Substrate-to-product conversion facilitates active site loop opening in yeast enolase: A molecular dynamics study

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262. P. Li and S. Hammes-Schiffer, “Substrate-to-product conversion facilitates active site loop opening in yeast enolase: A molecular dynamics study,” ACS Catal. 9, 8985-8990 (2019).

Multicomponent coupled cluster singles and doubles and Brueckner doubles methods: Proton densities and energies

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259. F. Pavošević and S. Hammes-Schiffer, “Multicomponent coupled cluster singles and doubles and Brueckner doubles methods: Proton densities and energies,” J. Chem. Phys. 151, 074104 (2019).

Proton-coupled electron transfer drives long-range proton translocation in bioinspired systems

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261.E. Odella, B. L. Wadsworth, S. J. Mora, J. J. Goings, M. T. Huynh, D. Gust, T. A. Moore, G. F. Moore, S. Hammes-Schiffer, and A. L. Moore, “Proton-coupled electron transfer drives long-range proton translocation in bioinspired systems,” J. Am. Chem. Soc. 141, 14057-14061 (2019).

Diagonal Born-Oppenheimer corrections within the nuclear-electronic orbital framework

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258. P. E. Schneider, F. Pavošević, and S. Hammes-Schiffer, “Diagonal Born-Oppenheimer corrections within the nuclear-electronic orbital framework,” J. Phys. Chem. Lett. 10, 4639-4643 (2019).

Modeling electron transfer in diffusive multidimensional electrochemical systems

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256. A. J. Coffman, A. K. Harshan, S. Hammes-Schiffer, and J. E. Subotnik, “Modeling electron transfer in diffusive multidimensional electrochemical systems,” J. Phys. Chem. C 123, 13304-13317 (2019).

Enhancing the applicability of multicomponent time-dependent density functional theory

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255. T. Culpitt, Y. Yang, F. Pavošević, Z. Tao, and S. Hammes-Schiffer, “Enhancing the applicability of multicomponent time-dependent density functional theory,” J. Chem. Phys. 150, 201101 (2019).

Theory of proton discharge on metal electrodes: Electronically adiabatic model

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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. C 123, 12335-12345 (2019).

Brønsted acid scaling relationships enable control over product selectivity from O2 reduction with a mononuclear cobalt porphyrin catalyst

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257. Y.-H. Wang, P. E. Schneider, Z. K. Goldsmith, B. Mondal, S. Hammes-Schiffer, and S. S. Stahl, “Brønsted acid scaling relationships enable control over product selectivity from O2 reduction with a mononuclear cobalt porphyrin catalyst,” ACS Cent. Sci. 5, 1024-1034 (2019).

Theoretical analysis of the inverted region in photoinduced proton-coupled electron transfer

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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).