Applications of density functional theory in the quantum chemical study of the electronic structure of molecules and molecular interactions

Personnes :

• Prof. dr.  GEERLINGS Paul - Vrije Universiteit Brussel (VUB)
  Partenaire financé belge
  Durée: 1/9/1990-31/8/1994
  

Description :

Concrete chemical problems to be studied are group electronegativity, hardness and softness reactions, the reactivity of activated CC double bonds in nucleophilic addition reactions ... . Investigations on the electronic structure of the catalytically important zeolites and their interactions with small molecules are also to be performed.