Nuclear-electronic orbital approach to quantization of protons in periodic electronic structure calculations

329. J. Xu, R. Zhou, Z. Tao, C. Malbon, V. Blum, S. Hammes-Schiffer, and Y. Kanai, “Nuclear-electronic orbital approach to quantization of protons in periodic electronic structure calculations,” J. Chem. Phys. (submitted).

Kinetic model for reversible radical transfer in ribonucleotide reductase

328. R. Reinhardt, D. Konstantinovsky, A. V. Soudackov, and S. Hammes-Schiffer, “Kinetic model for reversible radical transfer in ribonucleotide reductase,” Proc. Nat. Acad. Sci. USA (in press).

Semiclassical real-time nuclear-electronic orbital approach for molecular polaritons: Unified theory of electronic and vibrational strong couplings

327. T. E. Li, Z. Tao, and S. Hammes-Schiffer, “Semiclassical real-time nuclear-electronic orbital approach for molecular polaritons: Unified theory of electronic and vibrational strong couplings,” J. Chem. Theory Comp. (in press). DOI: 10.1021/acs.jctc.2c00096

Quantum simulations of vibrational strong coupling via path integrals

326. T. E. Li, A. Nitzan, S. Hammes-Schiffer, and J. E. Subotnik, “Quantum simulations of vibrational strong coupling via path integrals,” J. Phys. Chem. Lett. 13, 3890-3895 (2022). DOI: 10.48550/arXiv.2203.03001

Role of water in proton-coupled electron transfer between tyrosine and cysteine in ribonucleotide reductase

325. J. Zhong, C. R. Reinhardt, and S. Hammes-Schiffer, “Role of water in proton-coupled electron transfer between tyrosine and cysteine in ribonucleotide reductase,” J. Am. Chem. Soc. 144, 7208-7214 (2022). DOI: 10.1021/jacs.1c13455

Cavity-modulated proton transfer reactions

324. F. Pavošević, S. Hammes-Schiffer, A. Rubio, and J. Flick, “Cavity-modulated proton transfer reactions,” J. Am. Chem. Soc. 144, 4995-5002 (2022).DOI: 10.1021/jacs.1c13201

Theoretical modeling of electrochemical proton-coupled electron transfer

323. R. E. Warburton, A. V. Soudackov, and S. Hammes-Schiffer, “Theoretical modeling of electrochemical proton-coupled electron transfer,” Chem. Rev. (ASAP). DOI: 10.1021/acs.chemrev.1c00929

Solvated nuclear-electronic orbital structure and dynamics

320. A. Wildman, Z. Tao, L. Zhao, S. Hammes-Schiffer, and X. Li, “Solvated nuclear-electronic orbital structure and dynamics,” J. Chem. Theory Comp. 18, 1340-1346 (2022). DOI: 10.1021/acs.jctc.1c01285

Analytical gradients for nuclear-electronic orbital multistate density functional theory: Geometry optimizations and reaction paths

319. Q. Yu, P. E. Schneider, and S. Hammes-Schiffer, “Analytical gradients for nuclear-electronic orbital multistate density functional theory: Geometry optimizations and reaction paths,” J. Chem. Phys. 156, 114115 (2022). DOI: 10.1063/5.0085344

Structural and thermodynamic effects on the kinetics of C–H oxidation by multisite proton-coupled electron transfer in fluorenyl benzoates

318. B. Koronkiewicz, E. R. Sayfutyarova, S. C. Coste, B. Q. Mercado, S. Hammes-Schiffer, and J. M. Mayer, “Structural and thermodynamic effects on the kinetics of C–H oxidation by multisite proton-coupled electron transfer in fluorenyl benzoates,” J. Org. Chem. 87, 2997-3006 (2022). DOI: 10.1021/acs.joc.1c02834