Level of education
Master's degree
ECTS
6 credits
Training structure
Faculty of Science
Description
The objective is to acquire strong skills in theoretical chemistry by discovering or exploring various topics in depth.
This module is organized in two phases: (i) online seminars, delivered throughout the first semester; (ii) a week of intensive training at the beginning of January, at one of the sites of the South-West cluster of the French Network for Theoretical Chemistry (Bordeaux, Montpellier, Pau, Toulouse).
The topics covered are:
– quantum chemistry and relativity
– Monte Carlo methods
– exploration of potential energy surfaces
– calculation of the electronic structure of periodic systems
– quantum dynamics
– calculation of spectroscopic properties
Hourly volumes:
CM: 40
TD: 20
Objectives
Targeted skills:
- master a wide range of conceptual and digital tools to conduct theoretical studies in chemistry and physical chemistry
- exploit and analyze results from calculations based on the main methods of theoretical chemistry
- apply some of the basic tools of theoretical chemistry
- Implementing a project: defining objectives and context, carrying out and evaluating the action, writing an activity report
- Define and implement a digital modeling strategy based on an experimental problem in chemistry, or at the intersection of physics and biochemistry.
Teaching hours
- Modeling and Reactivity - CMLecture40 hours
- Modeling and Reactivity - TutorialTutorials8 p.m.
Mandatory prerequisites
Fundamentals of quantum mechanics
Knowledge assessment
Final written exam.
Syllabus
The objective is to acquire strong skills in theoretical chemistry by discovering or exploring various topics in depth.
This module is organized in two phases: (i) online seminars, delivered throughout the first semester; (ii) a week of intensive training at the beginning of January, at one of the sites of the South-West cluster of the French Network for Theoretical Chemistry (Bordeaux, Montpellier, Pau, Toulouse).
The topics covered are:
– quantum chemistry and relativity
– Monte Carlo methods
– exploration of potential energy surfaces
– calculation of the electronic structure of periodic systems
– quantum dynamics
– calculation of spectroscopic properties
Additional information
Administrative contact(s):
Master's Program in Chemistry Secretariat
https://master-chimie.edu.umontpellier.fr/