Density Functional Theory Investigation of the Binding of ThioTEPA to Purine Bases: Thermodynamics and Bond Evolution Theory Analysis

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 70%
  • Density Functional Theory 64%
  • density functional method 63%
  • optical properties 53%

• Density Functional Theory Study of 1,3-Dipolar Cycloadditions Reactions

  Champagne, B. (Responsable du Projet) & Adjieufack, A. I. (Responsable du Projet)

  1/11/17 → 31/12/20

  Projet: Recherche

  • investigations 100%
  • density functional method 83%
  • reaction mechanisms 70%
  • atoms 66%
  • thermodynamics 66%