Excited state molecular dynamics of photoinduced proton-coupled electron transfer in anthracene-phenol-pyridine triads

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284. E. R. Sayfutyarova and S. Hammes-Schiffer, “Excited state molecular dynamics of photoinduced proton-coupled electron transfer in anthracene-phenol-pyridine triads,” J. Phys. Chem. Lett. 11, 7109-7115 (2020).

Theoretical study of shallow distance dependence of proton-coupled electron transfer in oligoproline metallopeptides

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281. P. Li, A. V. Soudackov, B. Koronkiewicz, J. M. Mayer, and S. Hammes-Schiffer, “Theoretical study of shallow distance dependence of proton-coupled electron transfer in oligoproline metallopeptides,” J. Am. Chem. Soc. 142, 13795-13804 (2020).

Conformational motions and water networks at the α/β interface in E. coli ribonucleotide reductase

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279. C. R. Reinhardt, P. Li, G. Kang, J. Stubbe, C. L. Drennan, and S. Hammes-Schiffer, “Conformational motions and water networks at the α/β interface in E. coli ribonucleotide reductase,” J. Am. Chem. Soc. 142, 13768-13778 (2020).

Proton-coupled electron transfer from tyrosine in the interior of a de novoprotein: Mechanisms and primary proton acceptor

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278. A. Nilsen-Moe, C. R. Reinhardt, S. D. Glover, L. Liang, S. Hammes-Schiffer, L. Hammarström, and C. Tommos, “Proton-coupled electron transfer from tyrosine in the interior of a de novoprotein: Mechanisms and primary proton acceptor,” J. Am. Chem. Soc. 142, 11550-11559 (2020).

Development of nuclear basis sets for multicomponent quantum chemistry methods

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280. Q. Yu, F. Pavošević, and S. Hammes-Schiffer, “Development of nuclear basis sets for multicomponent quantum chemistry methods,” J. Chem. Phys. 152, 244123 (2020).

Environmental effects on guanine-thymine mispair tautomerization explored with quantum mechanical/molecular mechanical free energy simulations

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277. P. Li, A. Rangadurai, H. M. Al-Hashimi, and S. Hammes-Schiffer, “Environmental effects on guanine-thymine mispair tautomerization explored with quantum mechanical/molecular mechanical free energy simulations,” J. Am. Chem. Soc. 142, 11183-11191 (2020).

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).