Accurate modeling of the absorption spectrum of organic compounds

  • Jacquemin, Denis (PI)
  • Perpete, Eric (PI)
  • Preat, Julien (Researcher)
  • Wathelet, Valerie (Researcher)

Project: Research

Project Details

Description

Using time-dependent density functional theory and polarizable continuum models, we develop models allowing a fast and accurate prediction of the absorption wavelengths of organic derivatives.
AcronymLmax-Abs
StatusFinished
Effective start/end date1/05/0331/12/12

Keywords

  • dyes
  • PCM
  • absorption wavelengths
  • TD-DFT