Substituent effects on photochemistry of anthracene‒phenol‒pyridine triads revealed by multireference calculations

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269. E. Sayfutyarova, and S. Hammes-Schiffer, “Substituent effects on photochemistry of anthracene‒phenol‒pyridine triads revealed by multireference calculations,” J. Am. Chem. Soc. 142, 487-494 (2020).

Early photocycle of Slr1694 blue-light using flavin photoreceptor unraveled through adiabatic excited state quantum mechanical/molecular mechanical dynamics

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267. J. J. Goings and S. Hammes-Schiffer, “Early photocycle of Slr1694 blue-light using flavin photoreceptor unraveled through adiabatic excited state quantum mechanical/molecular mechanical dynamics,” J. Am. Chem. Soc. 141, 20470-20479 (2019).

Molecular vibrational frequencies with multiple quantum protons within the nuclear-electronic orbital framework

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266. T. Culpitt, Y. Yang, P. E. Schneider, F. Pavošević, and S. Hammes-Schiffer, “Molecular vibrational frequencies with multiple quantum protons within the nuclear-electronic orbital framework,” J. Chem. Theory Comput. 15, 6840-6849 (2019).

Strategies for enhancing the rate constant of C—H bond cleavage by concerted proton-coupled electron transfer

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263. E. Sayfutyarova, Y. C. Lam, and S. Hammes-Schiffer, “Strategies for enhancing the rate constant of C—H bond cleavage by concerted proton-coupled electron transfer,” J. Am. Chem. Soc. 141, 15183-15189 (2019).

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).