Description of excited states in [Re(Imidazole)(CO) 3 (Phen)] + including solvent and spin-orbit coupling effects: Density functional theory versus multiconfigurational wavefunction approach - Archive ouverte HAL
Article Dans Une Revue Journal of Computational Chemistry Année : 2016

Description of excited states in [Re(Imidazole)(CO) 3 (Phen)] + including solvent and spin-orbit coupling effects: Density functional theory versus multiconfigurational wavefunction approach

Maria Fumanal
  • Fonction : Auteur
Institut de Chimie de Strasbourg
Chantal Daniel
Institut de Chimie de Strasbourg

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Chimie théorique et/ou physique

Chantal DANIEL  : Connectez-vous pour contacter le contributeur

https://hal.science/hal-02571340

Soumis le : mardi 12 mai 2020-17:54:16

Dernière modification le : lundi 13 mai 2024-15:04:04

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hal-02571340 , version 1 (12-05-2020)

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Maria Fumanal, Chantal Daniel. Description of excited states in [Re(Imidazole)(CO) 3 (Phen)] + including solvent and spin-orbit coupling effects: Density functional theory versus multiconfigurational wavefunction approach. Journal of Computational Chemistry, 2016, 37 (27), pp.2454-2466. ⟨10.1002/jcc.24469⟩. ⟨hal-02571340⟩

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