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 11732902-32909 (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).

Theory of electrochemical proton-coupled electron transfer in diabatic vibronic representation: Application to proton discharge on metal electrodes in alkaline solution

290. Y.-C. Lam, A. V. Soudackov, and S. Hammes-Schiffer, “Theory of electrochemical proton-coupled electron transfer in diabatic vibronic representation: Application to proton discharge on metal electrodes in alkaline solution,” J. Phys. Chem. C 124, 27309-27322 (2020).

Interfacial field-driven proton-coupled electron transfer at graphite-conjugated organic acids

289. R. E. Warburton, P. Hutchison, M. N. Jackson, M. L. Pegis, Y. Surendranath, and S. Hammes-Schiffer, “Interfacial field-driven proton-coupled electron transfer at graphite-conjugated organic acids,” J. Am. Chem. Soc. 142, 20855-20864 (2020).

Nuclear-electronic orbital multistate density functional theory

288. Q. Yu and S. Hammes-Schiffer, “Nuclear-electronic orbital multistate density functional theory,” J. Phys. Chem. Lett. 11, 10106-10113 (2020).

Formation of an unusual glutamine tautomer in a blue-light using flavin photocycle characterizes the light-adapted state

287. J. J. Goings, P. Li, Q. Zhu, and S. Hammes-Schiffer, “Formation of an unusual glutamine tautomer in a blue-light using flavin photocycle characterizes the light-adapted state,” Proc. Nat. Acad. Sci. USA 117, 26626-26632 (2020).