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

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

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

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

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

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

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

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).