Probing alkylsilane molecular structure on amorphous silica surfaces by sum frequency generation vibrational spectroscopy: First-principles calculations

Résultats de recherche

• Terminé

  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 67%
  • Density Functional Theory 61%
  • density functional method 61%
  • optical properties 54%

• Elaboration of quantum chemistry methods for the simulation and the interpretation of nonlinear vibrational signatures of functionalized surfaces

  TETSASSI FEUGMO, C. G. (Responsable du Projet) & CHAMPAGNE, B. (Co-investigateur)

  1/10/11 → 31/12/18

  Projet: Projet de thèse

  • Sum-Frequency Generation 100%
  • layers 62%
  • chains 58%
  • spectroscopy 50%
  • nonlinear problems 50%