Optical properties of an organic dye from time-dependent density functional theory with explicit solvent: The case of alizarin (Articolo in rivista)

Type

• Prodotto della ricerca (Classe)
• Articolo in rivista (Classe)

Label

• Optical properties of an organic dye from time-dependent density functional theory with explicit solvent: The case of alizarin (Articolo in rivista) (literal)

Anno

• 2012-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1063/1.4758877 (literal)

Alternative label

• Douma, Dick Hartmann; M'Passi-Mabiala, Bernard; Gebauer, Ralph (2012)
  Optical properties of an organic dye from time-dependent density functional theory with explicit solvent: The case of alizarin
  in The Journal of chemical physics
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Douma, Dick Hartmann; M'Passi-Mabiala, Bernard; Gebauer, Ralph (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 137 (literal)

Rivista

• ?The ?Journal of chemical physics (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

• 5 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo

• 15 (literal)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• Univ Marien NGouabi; Abdus Salam International Centre for Theoretical Physics; DGRST; Univ Douala; CNR IOM DEMOCRITOS Simulat Ctr (literal)

Titolo

• Optical properties of an organic dye from time-dependent density functional theory with explicit solvent: The case of alizarin (literal)

Abstract

• The influence of a water solvent on the optical absorption properties of alizarin is investigated using time-dependent density functional theory (TDDFT). The solvent is modeled at two different levels of theory: a structureless dielectric medium, using a polarizable continuum model, and the explicit inclusion of water molecules which are treated at the same level of theory as the solute. Thermal effects on the photoabsorption spectra are included by combining TDDFT with first principle molecular dynamics. The effect of molecular distortions on the excitation energies and oscillator strengths is analyzed, and a strong correlation between particular structural and optical properties is found. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4758877] (literal)

Prodotto di

• MD.P06.025.001 Teoria, simulazione e progetto assistito dal calcolatore di materiali nanostrutturati (MD.P06.025.002) (Modulo)

Autore CNR

• RALPH GEBAUER (Unità di personale esterno)

Insieme di parole chiave

• Parole chiave di "Optical properties of an organic dye from time-dependent density functional theory with explicit solvent: The case of alizarin" (Insieme di parole chiave)

Incoming links:

Autore CNR di

• RALPH GEBAUER (Unità di personale esterno)

Prodotto

• MD.P06.025.001 Teoria, simulazione e progetto assistito dal calcolatore di materiali nanostrutturati (MD.P06.025.002) (Modulo)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• ?The ?Journal of chemical physics (Rivista)

Insieme di parole chiave di

• Parole chiave di "Optical properties of an organic dye from time-dependent density functional theory with explicit solvent: The case of alizarin" (Insieme di parole chiave)