Approches computationnelles des états de la matière



BROCHURE

academic year

2023-2024

2024-2025

Course teacher(s)

Nathalie VAECK (Coordinator), Antoine Aerts, Emilie CAUET and Martine PREVOST

ECTS credits

Language(s) of instruction

french

Course content

Content: introduction to chemometrics (experimental design, multivariate and principal components analysis, QSAR) and to computational chemistry (molecular mechanics, Hartree-Fock and post-Hartree-Fock methods, density functional theory)

Objectives (and/or specific learning outcomes)

Goal: introduction to computer techniques for analyzing chemical data and for modelizing molecules and molecular reactivity. Preparation to reading research papers in computational chemistry

Teaching methods and learning activities

Teaching Method: Ex cathedra lectures illustrated by examples from the literature and by on line computer applications. Exercises consisting in the analysis of research papers.

References, bibliography, and recommended reading

Biblio: Leach, Prentice Hall 2001; Brereton, Wiley 2003

Other information

Contacts

Solbosh, Bâtiment D, local DC7-125 Tél: 02-6504089 E-mail: jlievin@ulb.ac.be

Evaluation

Method(s) of evaluation

Other