Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model (Articolo in rivista)

Type

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

Label

• Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model (Articolo in rivista) (literal)

Anno

• 2009-01-01T00:00:00+01:00 (literal)

Alternative label

• Carles Curutchet,*,† Aurora Muñoz-Losa,‡ Susanna Monti,§ Jacob Kongsted,| Gregory D. Scholes,† and Benedetta Mennucci‡ (2009)
  Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model
  in Journal of chemical theory and computation
  (literal)

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

• Carles Curutchet,*,† Aurora Muñoz-Losa,‡ Susanna Monti,§ Jacob Kongsted,| Gregory D. Scholes,† and Benedetta Mennucci‡ (literal)

Pagina inizio

• 1838 (literal)

Pagina fine

• 1848 (literal)

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

• 5 (literal)

Rivista

• Journal of chemical theory and computation (Rivista)

Note

• ISI Web of Science (WOS) (literal)

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

• † University of Toronto. ‡ Universita` di Pisa. § Istituto per i Processi Chimico-Fisici (IPCF-CNR). | University of Southern Denmark. (literal)

Titolo

• Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model (literal)

Abstract

• We present a combined quantum mechanics and molecular mechanics (QM/MM) method to study electronic energy transfer (EET) in condensed phases. The method introduces a quantum mechanically based linear response (LR) scheme to describe both chromophore electronic excitations and electronic couplings, while the environment is described through a classical polarizable force field. Explicit treatment of the solvent electronic polarization is a key aspect of the model, as this allows account of solvent screening effects in the coupling. The method is tested on a model perylene diimide (PDI) dimer in water solution. We find an excellent agreement between the QM/MM method and “exact” supermolecule calculations in which the complete solute-solvent system is described at the QM level. In addition, the estimation of the electronic coupling is shown to be very sensitive to the quality of the parameters used to describe solvent polarization. Finally, we compare ensemble-averaged QM/MM results to the predictions of the PCM-LR method, which is based on a continuum dielectric description of the solvent. We find that both continuum and atomistic solvent models behave similarly in homogeneous media such as water. Our findings demonstrate the potential of the method to investigate the role of complex heterogeneous environments, e.g. proteins or nanostructured host materials, on EET. (literal)

Prodotto di

• Modelli e metodi multiscala per lo studio di sistemi di interesse biologico e tecnologico (PM.P07.010.002) (Modulo)
• Istituto per i processi chimico-fisici (IPCF) (Istituto)

Autore CNR

• SUSANNA MONTI (Unità di personale interno)

Insieme di parole chiave

• Keywords of "Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model" (Insieme di parole chiave)

Incoming links:

Prodotto

• Istituto per i processi chimico-fisici (IPCF) (Istituto)
• Modelli e metodi multiscala per lo studio di sistemi di interesse biologico e tecnologico (PM.P07.010.002) (Modulo)

Autore CNR di

• SUSANNA MONTI (Unità di personale interno)

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

• Journal of chemical theory and computation (Rivista)

Insieme di parole chiave di

• Keywords of "Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model" (Insieme di parole chiave)