Coraline and Yang’s paper on multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium is published in J. Chem. Phys.!
DOI: 10.1063/1.5119124
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Contact
Sharon Hammes-Schiffer
Professor of Chemistry
Department of Chemistry
Frick Chemistry Laboratory
Princeton University
Princeton, New Jersey 08544
e-mail: shs566@princeton.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
