UE Molecular modelling

Diplômes intégrant cet élément pédagogique :


Course outline:

Common modelling methods based on classical (MM, MD) and quantal (HF, DFT) approaches are addressed and their application are illustrated during lectures. Three computational labs are made to make students familiar with the application of these methods.


I. Lect1- Introduction: The potential energy surface
II. Lect2- Molecular Mechanics, Forcefield methods
III. Lab1- Forcefield methods, exploration of a potential energy surface
IV. Lect3- Ab initio methods, the self-consistent field, basis sets, density functional theory and applications
V. Lab2- ab initio methods: electron structure, reactivity
VI. Lect4- Molecular Dynamics simulations
VII. Lab3- Molecular Dynamics Simulations

Pré-requis recommandés


Basic electronic structure of atoms and molecules (bachelor program in chemistry, CHI110, CHI504 and CHI607 in Grenoble)

Compétences visées


basic knowledge about the usual modelling methods in chemistry in order to be able to apprehend a theoretical work and collaborate with theoretical chemists.

Informations complémentaires

Lieu(x) : Grenoble
Langue(s) : Anglais