Managing the redox potential of PCET in Grotthuss-type proton wires

334. E. Odella, M. Secor, E. A. R. Cruz, W. D. Guerra, M. N. Urrutia, P. A. Liddell, T. A. Moore, G. F. Moore, S. Hammes-Schiffer, and A. L. Moore, “Managing the redox potential of PCET in Grotthuss-type proton wires,” J. Am. Chem. Soc. 144, 16524-16534 (2022). DOI: 10.1021/jacs.2c05820

Multilevel computational studies reveal importance of axial ligand for oxygen reduction reaction on Fe-N-C materials

333. P. Hutchison, P. S. Rice, R. E. Warburton, S. Raugei, and S. Hammes-Schiffer, “Multilevel computational studies reveal importance of axial ligand for oxygen reduction reaction on Fe-N-C materials,” J. Am. Chem. Soc. 144, 16524-16534 (2022). DOI: 10.1021/jacs.2c05779

Kinetic model for reversible radical transfer in ribonucleotide reductase

330. C. 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 119, e2202022119 (2022). DOI: 10.1073/pnas.2202022119

 

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