Design of an electrostatic frequency map for the NH stretch of the protein backbone and application to chiral sum frequency generation spectroscopy

345. D. Konstantinovsky, E. A. Perets, T. Santiago, K. Olesen, Z. Wang, A. V. Soudackov, E. C. Y. Yan, S. Hammes-Schiffer, “Design of an electrostatic frequency map for the NH stretch of the protein backbone and application to chiral sum frequency generation spectroscopy,” J. Phys. Chem. B (in press). DOI: 10.1021/acs.jpcb.3c00217

Direct proton-coupled electron transfer between interfacial tyrosines in ribonucleotide reductase

344. J. Zhong, C. R. Reinhardt, and S. Hammes-Schiffer, “Direct proton-coupled electron transfer between interfacial tyrosines in ribonucleotide reductase,” J. Am. Chem. Soc.145, 4784-4790 (2023). DOI: 10.1021/jacs.2c13615

Spectroscopic characterization of the divalent metal docking motif to isolated cyanobenzoate: Direct observation of tridentate binding to ortho-cyanobenzoate and implications for the CN response

343. A. Mohamed, S. C. Edington, M. Secor, J. R. Breton, S. Hammes-Schiffer, and M. A. Johnson, “Spectroscopic characterization of the divalent metal docking motif to isolated cyanobenzoate: Direct observation of tridentate binding to ortho-cyanobenzoate and implications for the CN response,” J. Phys. Chem. A 127, 1413-1421 (2023). DOI: 10.1021/acs.jpca.2c07658

QM/MM modeling of vibrational polariton induced energy transfer and chemical dynamics

342. T. E. Li and S. Hammes-Schiffer, “QM/MM modeling of vibrational polariton induced energy transfer and chemical dynamics,” J. Am. Chem. Soc. 145, 377-384 (2023). DOI: 10.1021/jacs.2c10170

Multidimensional quantum dynamical simulation of infrared spectra under polaritonic vibrational strong coupling

340. Q. Yu and S. Hammes-Schiffer, “Multidimensional quantum dynamical simulation of infrared spectra under polaritonic vibrational strong coupling,” J. Phys. Chem. Lett. 13, 11253-11261 (2022). DOI: 10.1021/acs.jpclett.2c03245

Correlation between electronic descriptor and proton-coupled electron transfer thermodynamics in doped graphite-conjugated catalysts

339. P. Hutchison, R. E. Warburton, Y. Surendranath, and S. Hammes-Schiffer, “Correlation between electronic descriptor and proton-coupled electron transfer thermodynamics in doped graphite-conjugated catalysts,” J. Phys. Chem. Lett. 13, 11216-11222 (2022). DOI: 10.1021/acs.jpclett.2c03278

Reorganization energies for interfacial proton-coupled electron transfer to a water oxidation catalyst

338. M. Kessinger, A. V. Soudackov, J. Schneider, R. E. Bangle, S. Hammes-Schiffer, and G. J. Meyer, “Reorganization energies for interfacial proton-coupled electron transfer to a water oxidation catalyst,” J. Am. Chem. Soc. 144, 20514-20524 (2022). DOI: 10.1021/jacs.2c09672

Inverse kinetic isotope effects on the oxygen reduction reaction at Pt single crystals

337.Y. Yang, R. G. Agarwal, P. Hutchison, R. Rizo, A. V. Soudackov, X. Lu, E. Herrero, J. M. Feliu, S. Hammes-Schiffer, J. M. Mayer, and H. D. Abruña, “Inverse kinetic isotope effects on the oxygen reduction reaction at Pt single crystals,” Nat. Chem. (2022). DOI: 10.1038/s41557-022-01084-y

Simultaneous optimization of nuclear-electronic orbitals

336. A. Liu, M. Chow, A. Wildman, M. J. Frisch, S. Hammes-Schiffer, and X. Li, “Simultaneous optimization of nuclear-electronic orbitals,” J. Phys. Chem. A 126, 7033-7039 (2022). DOI: 10.1021/acs.jpca.2c05172

Detecting first hydration shell structure around biomolecules at interfaces

335. D. Konstantinovsky, E. A. Perets, T. Santiago, L. Velarde, S. Hammes-Schiffer, and E. C. Y. Yan, “Detecting first hydration shell structure around biomolecules at interfaces,” ACS Cent. Sci. 8, 1404-1414 (2022). DOI: 10.1021/acscentsci.2c00702