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PRODID:https://murmitoyen.com/events/vanille/udem/
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UID:69e0864d731ad
DTSTAMP:20260416T024845
DTSTART:20131009T110000
SEQUENCE:0
TRANSP:OPAQUE
DTEND:20131009T123000
URL:https://murmitoyen.com/events/vanille/udem/detail/247957
LOCATION:Université de Montréal - Pavillon Roger-Gaudry\, 2900\, chemin d
 e la Tour\, Montréal\, QC\, Canada\, H3T 1J6
SUMMARY:Conférence d'Ilaria Ciofini\, Ph.D. (ENSCP)
DESCRIPTION:Titre :  Photophysical Properties of Molecular Compounds: Insi
 ghts from Density Functional Theory. La conférence sera prononcée par Il
 aria Ciofini\, Ph.D. \, Directrice de recherche au laboratoire d'électroc
 himie\, chimie des interfaces et modélisation pour l'énergie au sein de 
 l'École Nationale Supérieure de Chimie de Paris - Chimie ParisTech.Résu
 mé : The performances of Density Functional Theory (DFT) and Time Depende
 nt DFT (TD-DFT) in the prediction of ground and excited state properties o
 f molecular systems (both fully organic or containing d or f transition me
 tals) will be reviewed by selected examples of compounds used in molecular
  devices with application ranging from hybrid photovoltaic cells to molecu
 lar spintronic. Special emphasis will be devoted to the possibility of pro
 viding a realistic description of the environmental effects (ex. solvent\,
  absorption on a surface\, encapsulation) on the overall photophysical pro
 perties of these systems by the means of theoretical methods ranging from 
 continuum polarisable models for solvent\,  cluster approaches\, QM/QM’
  or periodic calculations. Finally\, a recently proposed index enabling to
  quantify the extent and magnitude of transferred charge associated to a c
 harge transfer (CT) excitation\, will be illustrated and applied to the de
 scription of CT excitations in push-pull donor-acceptor systems providing 
 insights on its potential application for the designing and development of
  novel molecular materials.Information supplémentaire
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