Physical Chemistry Chemical Physics · 2020 · 58 citations · 87 references
Natural SciencesChemistryPhysicsComputational ChemistryQuantum ChemistryTheoretical ChemistryCoordination ChemistryInorganic SpectroscopyMetal-ligand BondingMolecular Orbital TheoryTransition Metal ChemistryTransition Metal ComplexesElectronic Spectra Of Transition Metal ComplexesElectronic Structure Of Metal ComplexesIntersystem CrossingJahn-teller DistortionMetal-ligand Charge TransferQuantum Chemical ModelingSolvent EffectsSpin-forbidden Transitions
wavefunctions are dominated by MLCT excitations tend to emit phosphorescence instead. Unlike the situation in metal-free TADF emitters, the presence of low-lying locally excited triplet states does not promote ISC. These states rather hold the danger of trapping the excitation with nonradiative deactivation being the major deactivation channel.
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Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text
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A new mixing of Hartree–Fock and local density-functional theories
Axel D. Becke · The Journal of Chemical Physics · 1993 · 16.4K citations
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