Quantumchemical - density functional theory based - study of the electronic structure and reactivity descriptors of small and middle sized molecules.

This project is in fact a sequel to project "Quantumchemisch studie van op density functional theory gebaseerde descriptoren vann reactiviteit.Toepassingen in de anorganische, organische en biochemie" and concerns the the study of of the elctronic structure of small and middle-sized molecules aiming at the development and use of reactivity descriptors within the context of density functional theory.