UE Molecular modelling

CHI949 – Molecular Modelling     
Contact: Dr Yohann Moreau, yohann.moreau@univ-grenoble-alpes.fr

Language of teaching: English
Master program including this course: M2 Organic Synthesis and M2 CLS    
Teaching period: M2 Fall semester (September to December)
Credits: 3 ECTS
Prerequisites:  Basic electronic structure of atoms and molecules (bachelor program in chemistry, CHI110, CHI504 and CHI607 in Grenoble)
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. 
Format of the course: 12h of lectures / 9h of computational labwork
Format of exams:  Ongoing assessment (lab reports) and Final written exam (at the end of December)
Skills: basic knowledge about the usual modelling methods in chemistry in order to be able to apprehend a theoretical work and collaborate with theoretical chemists.
Details: 
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

Prerequisites:

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

Skills:

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