RSC Advances · 2015 · 103 citations · 54 references
Natural SciencesChemistryPhysicsComputational ChemistryQuantum ChemistryTheoretical ChemistryAb Initio MethodsDensity Functional TheoryMolecular Excited StatesMolecular Orbital TheoryReaction DynamicsExcited-state Proton TransferTime-dependent Density Functional Theory
The dynamic overall perspective of an excited-state proton transfer (ESPT) process for 2,8-diphenyl-3,7-dihydroxy-4<italic>H</italic>,6<italic>H</italic>-pyrano[3,2-<italic>g</italic>]-chromene-4,6-dione (D3HF) is investigated based on a time-dependent density functional theory (TDDFT) method.
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Density-functional thermochemistry. III. The role of exact exchange
Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations
Natural Sciences, Chemistry, Physics +13
Éric Cancès, Benedetta Mennucci, J. Tomasi · The Journal of Chemical Physics · 1997 · 6.8K citations