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

Résultats de recherche

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

  TETSASSI FEUGMO, C. G. & Champagne, B.

  1/10/11 → 31/12/18

  Projet: Projet de thèse

  • Sum-Frequency Generation 100%
  • Group 60%
  • Molecular Structure 50%
  • First Principle 50%
  • Silicon Dioxide 50%

• CÉCI – Consortium des Équipements de Calcul Intensif

  Champagne, B., Lazzaroni, R., Geuzaine , C., Chatelain, P. & Knaepen, B.

  1/01/18 → 31/12/22

  Projet: Recherche

  • Density Functional Theory 100%
  • Hyperpolarizability 77%
  • Structure 68%
  • Donor 61%
  • Procedure 61%