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

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

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

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

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

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

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

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

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

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

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).