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

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  CÉCI – Consortium of high performance computing centers

  Champagne, B. (PI), Lazzaroni, R. (PI), Geuzaine , C. (CoI), Chatelain, P. (CoI) & Knaepen, B. (CoI)

  1/01/18 → 31/12/22

  Project: Research

  • nonlinear problems 100%
  • investigations 73%
  • Density Functional Theory 61%
  • density functional method 60%
  • optical properties 57%

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

  TETSASSI FEUGMO, C. G. (PI) & CHAMPAGNE, B. (CoI)

  1/10/11 → 31/12/18

  Project: PHD

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