Eno Paenurk

NEO Method; Tunneling

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

 

Jiayun and Clorice’s paper on role of water in proton-coupled electron transfer between tyrosine and cysteine in ribonucleotide reductase is published at J. Am. Chem. Soc.!

Tao’s paper in collaboration with the Subotnik group on quantum simulations of vibrational strong coupling via path integrals is published at J. Phys. Chem. Lett.!

Tao’s paper on semiclassical real-time nuclear-electronic orbital approach for molecular polaritons: Unified theory of electronic and vibrational strong couplings is published at J. Chem. Theory Comp. !

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