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., 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%

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

  Champagne, B. & Adjieufack, A. I.

  1/11/17 → 31/12/20

  Projet: Recherche

  • Evolution 100%
  • Glycerol 100%
  • Enthalpy 100%
  • Decomposition 100%
  • Atom 100%