Real-time time-dependent nuclear-electronic orbital approach: Dynamics beyond the Born-Oppenheimer approximation

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275. L. Zhao, Z. Tao, F. Pavošević, A. Wildman, S. Hammes-Schiffer, and X. Li, “Real-time time-dependent nuclear-electronic orbital approach: Dynamics beyond the Born-Oppenheimer approximation,” J. Phys. Chem. Lett. 11, 4052-4058 (2020).

Multicomponent quantum chemistry: Integrating electronic and nuclear quantum effects via the nuclear-electronic orbital method

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273. F.Pavošević, T. Culpitt, and S. Hammes-Schiffer, “Multicomponent quantum chemistry: Integrating electronic and nuclear quantum effects via the nuclear-electronic orbital method,” Chem. Rev. 120, 4222-4253 (2020).

Proton coupled electron transfer across benzimidazole bridges in bioinspired proton wires

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274. E. Odella, S. J. Mora, B. L. Wadsworth, J. J. Goings, M. A. Gervaldo, L. E. Sereno, T. L. Groy, D. Gust, T. A. Moore, G. F. Moore, S. Hammes-Schiffer, and A. L. Moore, “Proton coupled electron transfer across benzimidazole bridges in bioinspired proton wires,” Chem. Sci. 11, 3820 (2020).

Inhomogeneity of interfacial electric fields at vibrational probes on electrode surfaces

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272. Z. K. Goldsmith, M. Secor, and S. Hammes-Schiffer, “Inhomogeneity of interfacial electric fields at vibrational probes on electrode surfaces,” ACS Cent. Sci. 6, 304-311 (2020).

Examining the mechanism of phosphite dehydrogenase with quantum mechanical/molecular mechanical free energy simulations

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271. D. R. Stevens and S. Hammes-Schiffer, “Examining the mechanism of phosphite dehydrogenase with quantum mechanical/molecular mechanical free energy simulations,” Biochemistry 59, 943-954 (2020).

Multicomponent orbital-optimized perturbation theory methods: Approaching coupled cluster accuracy at lower cost

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270. F. Pavošević, B. J. G. Rousseau, and S. Hammes-Schiffer, “Multicomponent orbital-optimized perturbation theory methods: Approaching coupled cluster accuracy at lower cost,” J. Phys. Chem. Lett. 11, 1578-1583 (2020).

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).