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A conundrum for density functional theory

217. S. Hammes-Schiffer, “A conundrum for density functional theory,” Science 355, 28-29 (2017).

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/wp-content/uploads/2017/10/blank-box.png 0 0 Mioy Huynh /wp-content/uploads/2017/10/blank-box.png Mioy Huynh2017-01-22 20:19:512022-12-27 17:18:23A conundrum for density functional theory

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Sharon Hammes-Schiffer
Sterling Professor of Chemistry
Sterling Chemistry Lab, Rm 178
Department of Chemistry
Yale University
225 Prospect Street, PO Box 208107
New Haven, CT 06520-8107
Phone: (203) 436-3936
e-mail: sharon.hammes-schiffer@yale.edu

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[FeFe]-hydrogenase models [NiFe]-hydrogenase models BLUF catalysis coupled motions Density functional theory treatment Dihydrofolate reductase DNA DNA polymerase electron transfer Electron-proton correlation electrostatics enzyme catalysis Escherichia coli Hartree-Fock HDV ribozyme hydride transfer hydrogen atom transfer hydrogen bonding hydrogen evolution hydrogen tunneling inverted region behavior Ketosteroid Isomerase kinetic isotope effect Liver alcohol dehydrogenase metal ion molecular dynamics molecular electrocatalysts multicomponent density functional theory Nonadiabatic dynamics nonadiabaticity Nuclear quantum effects nuclear-electronic orbital photoinduced proton-coupled electron transfer proton relays Proton transfer proton-coupled electron transfer QM/MM real-time nuclear-electronic orbital reorganization energies ribozyme solvent dynamics Soybean lipoxygenase Surface hopping Vibrational analysis

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