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

/in , , /by

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

/in , , , /by

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

/in , /by

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

/in , , /by

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

/in , /by

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

/in , , /by

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

/in , , /by

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

/in , , /by

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

/in , /by

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

/in , , , /by

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).