Level of Education
5 years of post-secondary education
ECTS
6 credits
Training Structure
College of Sciences
Description
The goal is to develop strong skills in theoretical chemistry by exploring or delving deeper into various topics.
This module is organized into two phases: (i) online lectures and seminars, offered throughout the first semester; (ii) a week of intensive training in early January at one of the sites of the Southwest Cluster of the French Theoretical Chemistry Network (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
Target Skills:
- master a wide range of conceptual and digital tools to conduct theoretical research in chemistry and physical chemistry
- use and analyze the results of calculations based on the main methods of theoretical chemistry
- apply some of the basic tools of theoretical chemistry
- Implement a project: define the objectives and context, carry out and evaluate the project, and write an activity report
- Define and implement a numerical modeling strategy based on an experimental problem in chemistry, or at the interface with physics and biochemistry
Class Hours
- Modeling and Reactivity - LectureLecture40 hours
- Modeling and Reactivity - TutorialTutorials20 hours
Mandatory Prerequisites
Fundamentals of Quantum Mechanics
Knowledge Assessment
Final written exam.
Course Outline
The goal is to develop strong skills in theoretical chemistry by exploring or delving deeper into various topics.
This module is organized into two phases: (i) online lectures and seminars, offered throughout the first semester; (ii) a week of intensive training in early January at one of the sites of the Southwest Cluster of the French Theoretical Chemistry Network (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 in Chemistry Office
https://master-chimie.edu.umontpellier.fr/