Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases (Articolo in rivista)

Type

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

Label

• Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases (Articolo in rivista) (literal)

Anno

• 2014-01-01T00:00:00+01:00 (literal)

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

• 10.1016/j.comptc.2014.03.027 (literal)

Alternative label

• Barone, Vincenzo; Biczysko, Malgorzata; Bloino, Julien; Carta, Luciano; Pedone, Alfonso (2014)
  Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases
  in Computational and theoretical chemistry (Print)
  (literal)

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

• Barone, Vincenzo; Biczysko, Malgorzata; Bloino, Julien; Carta, Luciano; Pedone, Alfonso (literal)

Pagina inizio

• 35 (literal)

Pagina fine

• 48 (literal)

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

• 1037 (literal)

Rivista

• Computational and theoretical chemistry (Rivista)

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

• 14 (literal)

Note

• ISI Web of Science (WOS) (literal)

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

• Scuola Normale Superiore di Pisa; UOS Pisa; Universita di Modena e Reggio Emilia (literal)

Titolo

• Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases (literal)

Abstract

• The main building blocks of a virtual spectrometer aimed at the vis-a-vis comparison between computed and experimental electronic spectra of large-size molecules in condensed phases are shortly analyzed with special attention to stereo-electronic, dynamic and environmental effects. The combined use of time-dependent and time-independent models allows to deal effectively with both high- and low-resolution spectra involving several electronic states at finite temperatures and in different environments ranging from isotropic solutions to surfaces and interiors of nanoparticles. The most salient features of virtual spectrometer are next illustrated by studying absorption and emission spectra of several coumarin derivatives in different environments. (C) 2014 Elsevier B.V. All rights reserved. (literal)

Prodotto di

• Costruzione di banche dati di modelling predittivo per sistemi e processi di interesse nei Beni Culturali (PM.P07.015.005) (Modulo)
• Istituto di chimica dei composti organo metallici (ICCOM) (Istituto)

Autore CNR

• JULIEN BLOINO (Unità di personale interno)
• MALGORZATA AGNIESZKA BICZYSKO (Unità di personale interno)

Insieme di parole chiave

• Keywords of "Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases" (Insieme di parole chiave)

Incoming links:

Prodotto

• Istituto di chimica dei composti organo metallici (ICCOM) (Istituto)
• Costruzione di banche dati di modelling predittivo per sistemi e processi di interesse nei Beni Culturali (PM.P07.015.005) (Modulo)

Autore CNR di

• MALGORZATA AGNIESZKA BICZYSKO (Unità di personale interno)
• JULIEN BLOINO (Unità di personale interno)

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

• Computational and theoretical chemistry (Rivista)

Insieme di parole chiave di

• Keywords of "Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases" (Insieme di parole chiave)