Optimally tuned functionals improving the description of optical and electronic properties of the phthalocyanine molecule.

Pereira, Tamires Lima; Leal, Luciano Almeida; da Cunha, Wiliam Ferreira; Timóteo de Sousa Júnior, Rafael; Ribeiro Junior, Luiz Antonio; Antonio da Silva Filho, Demétrio

Pereira, Tamires Lima; Leal, Luciano Almeida; da Cunha, Wiliam Ferreira; Timóteo de Sousa Júnior, Rafael; Ribeiro Junior, Luiz Antonio; Antonio da Silva Filho, Demétrio.

Afiliación

Pereira TL; Institute of Physics, University of Brasília, 70.919-970, Brasília, Brazil.
Leal LA; Department of Electrical Engineering, University of Brasília, CP04455, Brasília, DF, CEP 70919-970, Brazil.
da Cunha WF; Institute of Physics, University of Brasília, 70.919-970, Brasília, Brazil.
Timóteo de Sousa Júnior R; Department of Electrical Engineering, University of Brasília, CP04455, Brasília, DF, CEP 70919-970, Brazil.
Ribeiro Junior LA; Institute of Physics, University of Brasília, 70.919-970, Brasília, Brazil.
Antonio da Silva Filho D; Institute of Physics, University of Brasília, 70.919-970, Brasília, Brazil. dasf@unb.br.

J Mol Model ; 23(3): 71, 2017 Mar.

Article en En | MEDLINE | ID: mdl-28197842

Palabras clave

DFT; Excited states; Optical gap; Oscillator strength; Phthalocyanine molecule; UV-Vis

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Mol Model Asunto de la revista: BIOLOGIA MOLECULAR Año: 2017 Tipo del documento: Article País de afiliación: Brasil Pais de publicación: Alemania

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