PA - C5B - CHI563 : Molecular Modeling

Domaine > Chimie.


Molecular modeling is a tool commonly used both by experimental and theoretical chemists. The aim of this course is to provide an introduction to the main methods of quantum chemistry, enabling to tackle problems of structures, energetics and reaction mechanisms in molecular chemistry.

Hands-on computer work in small classes allows gaining a practical experience with modeling and display softwares. The final examination is the oral presentation of the results of a personal modelling project developed during the last two weeks.

Methods: Hartree-Fock, inclusion of electron correlation, density functional theory.
Applications: Structure, energetics and reaction mechanisms of organic and organometallic molecules. Calculation of molecular properties. Solvation. Comparison to experiment.

Language course: English

Credits ECTS: 4

Format des notes

Numérique sur 20

Littérale/grade réduit

Pour les étudiants du diplôme Diplôme d'ingénieur de l'Ecole polytechnique

Pour les étudiants du diplôme M1 Chimie - Voie Fréderic Joliot-Curie - Ecole Polytechnique

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