RASPT2/RASSCF vs Range-Separated/Hybrid DFT Methods: Assessing the Excited States of a Ru(II)bipyridyl Complex
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Theoretical modelling of photoswitching of hyperpolarisabilities in ruthenium complexesSpectroscopic and second-order nonlinear optical properties of Ruthenium(ii) complexes: a DFT/MRCI and ADC(2) study.How Does Peripheral Functionalization of Ruthenium(II)-Terpyridine Complexes Affect Spatial Charge Redistribution after Photoexcitation at the Franck-Condon Point?Theoretical Investigation of the Electronic Structure of Fe(II) Complexes at Spin-State Transitions.Unveiling photodeactivation pathways for a new iridium(III) cyclometalated complex.Assessing the density functional theory-based multireference configuration interaction (DFT/MRCI) method for transition metal complexes.Unravelling the quenching mechanisms of a luminescent Ru(II) probe for Cu(II).Pyridine imines as ligands in luminescent iridium complexes.Different conical intersections control nonadiabatic photochemistry of fluorene light-driven molecular rotary motor: A CASSCF and spin-flip DFT study.Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: geometry optimization and spin-state energetics of a ruthenium nitrosyl complex.Analytical energy gradients for second-order multireference perturbation theory using density fitting.Communication: Unambiguous comparison of many-electron wavefunctions through their overlaps.Singlet oxygen generation versus O–O homolysis in phenyl-substituted anthracene endoperoxides investigated by RASPT2, CASPT2, CC2, and TD-DFT methodsThe Radiative Decay Rates Tune the Emissive Properties of Ruthenium(II) Polypyridyl Complexes: A Computational StudyMetal-to-metal charge-transfer transitions: reliable excitation energies from ab initio calculations
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P2860
RASPT2/RASSCF vs Range-Separated/Hybrid DFT Methods: Assessing the Excited States of a Ru(II)bipyridyl Complex
description
im Dezember 2011 veröffentlichter wissenschaftlicher Artikel
@de
scientific article published on 05 December 2011
@en
wetenschappelijk artikel
@nl
наукова стаття, опублікована в грудні 2011
@uk
name
RASPT2/RASSCF vs Range-Separated/Hybrid DFT Methods: Assessing the Excited States of a Ru
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RASPT2/RASSCF vs Range-Separat ...... s of a Ru(II)bipyridyl Complex
@en
type
label
RASPT2/RASSCF vs Range-Separated/Hybrid DFT Methods: Assessing the Excited States of a Ru
@nl
RASPT2/RASSCF vs Range-Separat ...... s of a Ru(II)bipyridyl Complex
@en
prefLabel
RASPT2/RASSCF vs Range-Separated/Hybrid DFT Methods: Assessing the Excited States of a Ru
@nl
RASPT2/RASSCF vs Range-Separat ...... s of a Ru(II)bipyridyl Complex
@en
P356
P1476
RASPT2/RASSCF vs Range-Separat ...... s of a Ru(II)bipyridyl Complex
@en
P2093
Daniel Escudero
Leticia González
P304
P356
10.1021/CT200640Q
P577
2011-12-05T00:00:00Z