M2 - Theoretical chemistry and modeling

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Examples of homogeneous catalysis reactions will be presented, with emphasis on the underlying concepts and the limitations of theoretical approaches (mainly DFT). Olein metathesis and polymerization examples will illustrate supported catalysis, with emphasis on the influence of the support.

Various examples will illustrate the specificity of nanocatalysts, distinguishing the respective role of electronic and geometrical factors.

Hourly volumes* :

CM : 20

TD : 10

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The objective is to acquire strong skills in theoretical chemistry through the discovery or the deepening of various themes.

This module is organized in two phases: (i) online courses/seminars, delivered throughout the first semester; (ii) one week of intensive training at the beginning of January, on one of the sites of the South-West pole of the French Theoretical Chemistry Network (Bordeaux, Montpellier, Pau, Toulouse).

Topics include:

- 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

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This module is a preparation for the pursuit of doctoral studies in the field of theoretical chemistry and especially in the field of quantum chemistry. Recent methodological developments and the development of more and more powerful software have democratized the use of quantum chemistry software.

The module contains teachings in the fields of electronic structure and molecular dynamics. The formalism of the different methods and their field of application will be detailed to allow an enlightened use of theoretical chemistry software and in particular quantum chemistry.

(1) electronic structure

- Hartree-Fock

- electronic correlation, configuration interaction, coupled cluster

- Density Functional Theory (DFT)

(2) nuclear dynamics

- classical and ab initio dynamics (Car Parrinello, Born-Oppenheimer, "propagators", thermodynamic sets, free energy calculation)

- quantum dynamics of photo-induced processes (wave packet, adiabatic and non-adiabatic dynamics, link with the absorption spectrum, diabatic representation, mixed classical-quantum dynamics)

Hourly volumes* :

CM : 10

TD : 20

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To present the methods that allow the exploration of the physico-chemical properties of materials by numerical calculation. To give the mathematical foundations of the numerical tools presented in the framework of the "Modeling" course in M1 and to complete the applications approached in the framework of this course.

Hourly volumes* :

CM : 28

TD : 12

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During this course, students will learn about the main numerical methods used in scientific software and more specifically in theoretical chemistry programs.

Hourly volumes* :

CM : 21

TD : 9

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To present the methods that allow the exploration of the physico-chemical properties of materials by numerical calculation. To give the mathematical foundations of the associated numerical tools.

I- Introduction

II- Quantum approach: molecular methods: quantum mechanics, Schrödinger equation, DFT methods.

III- Quantum approach: periodic systems

IV- Molecular dynamics: classical approach

Hourly volumes* :

CM : 30

TD : 10

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An internship of 5 to 6 months must be carried out in a research or research and development laboratory specialized in theoretical chemistry. Thus, students will have the opportunity to do this end-of-study internship in academic or private research laboratories. Subject to the prior approval of the teaching staff (internship subject related to the master's courses and adequate environment/means), the student will be able to look for a host team in an academic environment in the institutes of the Chemistry Pole of the University of Montpellier, in academic laboratories outside the University of Montpellier (in France or abroad) or in the private sector (chemical, pharmaceutical industries, ...)

This 5 to 6 month internship may begin in mid-January after the exam session and may not exceed 6 months for a period in semester 10 during the validity of the university registration.

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