Computational chemistry

Informations pratiques

Discipline :


Niveau :

Master 2

Semestre :


Crédits ECTS :


Volume Horaire :

30h Cours, TD, TP

Responsable :

Elise Dumont

ENS de Lyon

Intervenants :

Marie-Bernadette Lepetit (Institut Néel)

Christophe Morell (UCBL)


S. Fiorucci (Nice)

Élise Dumont (ENS de Lyon)

Yohann Moreau (UGA) 

This series of lecture delivered on 4 Mondays and Tuesdays (6, 7, 20, 21, 27, 28 Nov. and 11, 12 Dec.) by several academics from Lyon, Grenoble and Marseille. It takes place within the French network of theoretical chemistry. 

Both quantum chemistry and molecular dynamics are treated: Hartree-Fock, DFT for chemists and recent functionals, classical and hybrid QM/MM simulations, excited states, docking ... All the formalism or pratical compromises presented in the lectures are duly exemplified during computer hands-on sessions. 

Modalité de l'examen

Written exam for the fundamentals (first block), written reports for the thematics lectures.


Le planning détaillé (emploi du temps, annales, etc) est disponible sur une page spécifique du label.