Hydrogen evolution mediated by cobalt diimine-dioxime complexes: Insights into the role of the ligand acid/base functionalities

307. D. Sun, A. K. Harshan, J. Pécaut, S. Hammes-Schiffer, C. Costentin, and V. Artero, “Hydrogen evolution mediated by cobalt diimine-dioxime complexes: Insights into the role of the ligand acid/base functionalities,” ChemElectroChem 8, 2671-2679 (2021).

Nuclear-electronic orbital methods: Foundations and prospects

306. S. Hammes-Schiffer, “Nuclear-electronic orbital methods: Foundations and prospects,” J. Chem. Phys. 143, 8381-8390 (2021).

Electrocatalytic oxidation of alcohol with cobalt triphosphine complexes

304. S. P. Heins, P. E. Schneider, A. L Speelman, S. Hammes-Schiffer, and A. M. Appel, “Electrocatalytic oxidation of alcohol with cobalt triphosphine complexes,” ACS Catalyl. 11, 6384-6389 (2021).

Mechanistic insights about electrochemical proton-coupled electron transfer derived from a vibrational probe

305. S. Sarkar, A. Maitra, W. R. Lake, R. E. Warburton, S. Hammes-Schiffer, and J. M. Dawlaty, “Mechanistic insights about electrochemical proton-coupled electron transfer derived from a vibrational probe,” J. Am. Chem. Soc. 143, 8381-8390 (2021).

Integration of theory and experiment in the modelling of heterogeneous electrocatalysis

303. S. Hammes-Schiffer and G. Galli, “Integration of theory and experiment in the modelling of heterogeneous electrocatalysis,” Nat.Energy 6, 700-705 (2021).

Multicomponent unitary coupled cluster and equation-of-motion for quantum computation

302. F. Pavošević and S. Hammes-Schiffer, “Multicomponent unitary coupled cluster and equation-of-motion for quantum computation,” J. Chem. Theory Comp. 17, 3252-3258 (2021).

Glutamate mediates proton-coupled electron transfer between tyrosines 730 and 731 in Escherichia coli ribonucleotide reductase

301. C. R. Reinhardt, E. Sayfutyarova, J. Zhong, and S. Hammes-Schiffer, “Glutamate mediates proton-coupled electron transfer between tyrosines 730 and 731 in Escherichia coli ribonucleotide reductase,” J. Am. Chem. Soc. 143, 6054-6059 (2021).

Excited state intramolecular proton transfer with nuclear-electronic orbital Ehrenfest dynamics

300. L. Zhao, A. Wildman, F. Pavošević, J. C. Tully, S. Hammes-Schiffer, and X. Li, “Excited state intramolecular proton transfer with nuclear-electronic orbital Ehrenfest dynamics,” J. Phys. Chem. Lett. 12, 3497-3502 (2021).

Artificial neural networks as mappings between proton potentials, wave functions, densities, and energy levels

299. M. Secor, A. V. Soudackov, and S. Hammes-Schiffer, “Artificial neural networks as mappings between proton potentials, wave functions, densities, and energy levels,” J. Phys. Chem. Lett. 12, 2206-2212 (2021).

Multicomponent coupled cluster singles and doubles with density fitting: Protonated water tetramers with quantized protons

298. F. Pavošević, Z. Tao, and S. Hammes-Schiffer, “Multicomponent coupled cluster singles and doubles with density fitting: Protonated water tetramers with quantized protons,” J. Phys. Chem. Lett. 12, 1631-1637 (2021).