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La page que vous consultez correspond à l'offre de formation 2023-2024.
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Molecular Modeling + Quantum Chemistry
- Cours (CM) -
- Cours intégrés (CI) 18h
- Travaux dirigés (TD) -
- Travaux pratiques (TP) 6h
- Travail étudiant (TE) -
Langue de l'enseignement : Anglais
Enseignement proposé : en présentiel enrichi de ressources pédagogiques numériques
Niveau de l'enseignement : B2-Avancé - Utilisateur indépendant
Description du contenu de l'enseignement
This course intends on giving students the fundamental knowledge in computation chemistry methods. It is divided into two parts, the first dealing with the fundamentals of electronic structure calculations and the second part dealing with the fundamentals of molecular modeling. Each part is composed of 9h of integrated course and 1 session of practica of 3h.
Basics of electronic structure calculations:
--> Quantum mechanics description of atoms
--> Overview of methods in quantum chemistry: Semi empirical approaches + Introduction to HF method
Molecular modeling:
--> Overview of computational methods based on molecular mechanics: Molecular dynamics & Monte Carlo methods.
--> Description of popular Force Fields
Basics of electronic structure calculations:
--> Quantum mechanics description of atoms
--> Overview of methods in quantum chemistry: Semi empirical approaches + Introduction to HF method
Molecular modeling:
--> Overview of computational methods based on molecular mechanics: Molecular dynamics & Monte Carlo methods.
--> Description of popular Force Fields
Compétences à acquérir
At the end of the course, the student should be able to:
- describe electronic structure calculations starting from the exact Hamiltonian.
- extract information by reading a wave function
- define the foundations and theoretical calculations in molecular mechanics.
- understand and apply the methods of optimization of molecular models: minimization and molecular dynamics.
He should also know the limits of the computational chemistry methods
- describe electronic structure calculations starting from the exact Hamiltonian.
- extract information by reading a wave function
- define the foundations and theoretical calculations in molecular mechanics.
- understand and apply the methods of optimization of molecular models: minimization and molecular dynamics.
He should also know the limits of the computational chemistry methods
Contact
Faculté de chimie
1, rue Blaise Pascal - BP 2029667008 STRASBOURG CEDEX
0368851672
Formulaire de contact
Responsable
Alain Chaumont