Nuclear-electronic orbital multistate density functional theory

288. Q. Yu and S. Hammes-Schiffer, “Nuclear-electronic orbital multistate density functional theory,” J. Phys. Chem. Lett. 11, 10106-10113 (2020).

Formation of an unusual glutamine tautomer in a blue-light using flavin photocycle characterizes the light-adapted state

287. J. J. Goings, P. Li, Q. Zhu, and S. Hammes-Schiffer, “Formation of an unusual glutamine tautomer in a blue-light using flavin photocycle characterizes the light-adapted state,” Proc. Nat. Acad. Sci. USA 117, 26626-26632 (2020).

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).

Frequency and time domain nuclear-electronic orbital equation-of-motion coupled cluster methods: Combination bands and electronic-protonic double excitations

282. F. Pavošević, Z. Tao, T. Culpitt, L. Zhao, X. Li, and S. Hammes-Schiffer, “Frequency and time domain nuclear-electronic orbital equation-of-motion coupled cluster methods: Combination bands and electronic-protonic double excitations,” J. Phys. Chem. Lett. 11, 6435-6442 (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).