Self-aggregation of stilbazolium ion pairs in liquid chloroform. A molecular dynamics study

Résultats de recherche

• Terminé

  Dynamical Chromophore-Ion Interactions Probed by their Nonlinear Optical Properties – a Multi-Scale Theoretical Chemistry Investigation

  Ramos, T. N. (Responsable du Projet) & CHAMPAGNE, B. (Responsable du Projet)

  1/03/20 → 28/02/22

  Projet: Recherche

  • ion pairs 100%
  • second-harmonic generation 66%
  • Ion Pair 66%
  • simulation 53%
  • aggregation 50%

• CÉCI – Consortium des Équipements de Calcul Intensif

  CHAMPAGNE, B. (Responsable du Projet), Lazzaroni, R. (Responsable du Projet), Geuzaine , C. (Co-investigateur), Chatelain, P. (Co-investigateur) & Knaepen, B. (Co-investigateur)

  1/01/18 → 31/12/22

  Projet: Recherche

  • nonlinear problems 100%
  • investigations 70%
  • Density Functional Theory 64%
  • density functional method 63%
  • optical properties 53%