Accurate Prediction of the S<sub>1</sub> Excitation Energy in Solvated Azobenzene Derivatives via Embedded Orbital-Tuned Bethe-Salpeter Calculations.

Kshirsagar, Aseem Rajan; D'Avino, Gabriele; Blase, Xavier; Li, Jing; Poloni, Roberta

Accurate Prediction of the S₁ Excitation Energy in Solvated Azobenzene Derivatives via Embedded Orbital-Tuned Bethe-Salpeter Calculations.

Kshirsagar, Aseem Rajan; D'Avino, Gabriele; Blase, Xavier; Li, Jing; Poloni, Roberta.

Afiliação

Kshirsagar AR; Grenoble-INP, SIMaP, University of Grenoble-Alpes, CNRS, F-38042 Grenoble, France.
D'Avino G; Institut Néel-CNRS and Université Grenoble-Alpes, F-38042 Grenoble, France.
Blase X; Institut Néel-CNRS and Université Grenoble-Alpes, F-38042 Grenoble, France.
Li J; Institut Néel-CNRS and Université Grenoble-Alpes, F-38042 Grenoble, France.
Poloni R; CEA, IRIG, MEM-L_Sim, Université Grenoble-Alpes, F-38000 Grenoble, France.

J Chem Theory Comput ; 16(4): 2021-2027, 2020 Apr 14.

Article em En | MEDLINE | ID: mdl-32097003

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies / Risk_factors_studies Idioma: En Revista: J Chem Theory Comput Ano de publicação: 2020 Tipo de documento: Article

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