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).

Transition states, reaction paths, and thermochemistry using the nuclear-electronic orbital analytic Hessian

297. P. E. Schneider, Z. Tao,  F. Pavošević, E. Epifanovsky, X. Feng, and S. Hammes-Schiffer, “Transition states, reaction paths, and thermochemistry using the nuclear-electronic orbital analytic Hessian,” J. Chem. Phys. 154, 054108 (2021).

Computing proton-coupled redox potentials of fluorotyrosines in a protein environment

295. C.  R. Reinhardt, R. Sequeira, C. Tommos, and S. Hammes-Schiffer, “Computing proton-coupled redox potentials of fluorotyrosines in a protein environment,” J. Phys. Chem. B. 125, 128-136 (2021).

The role of intact hydrogen-bond networks in multiproton-coupled electron transfer

294. W. D. Guerra, E. Odella, M. Secor, J. J. Goings, M. N. Urrutia, B. L. Wadsworth, M. Gervaldo, L. E. Sereno, T. A. Moore, G. F. Moore, S. Hammes-Schiffer, and A. L. Moore, “The role of intact hydrogen-bond networks in multiproton-coupled electron transfer,” J. Am. Chem. Soc. 142, 21842-21851 (2020).

Mirror-image antiparallel β-sheets organize water molecules into superstructures with opposite chirality

293. E. A. Perets, D. Konstantinovsky, L. Fu, J. Chen, H.-F. Wang, S. Hammes-Schiffer, and E. C.-Y. Yan, “Mirror-image antiparallel β-sheets organize water molecules into superstructures with opposite chirality,” Proc. Nat. Acad. Sci. USA 117, 32902-32909 (2020).

Nuclear-electronic orbital Ehrenfest dynamics

291. L. Zhao, A. Wildman, Z. Tao, P. Schneider, S. Hammes-Schiffer, and X. Li, “Nuclear-electronic orbital Ehrenfest dynamics,” J. Chem. Phys. 153, 224111 (2020).