M2 - Theoretical Chemistry and Modeling

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

Various examples will illustrate the unique characteristics of nanocatalysts, distinguishing between the respective roles of electronic and geometric factors.

Hourly volumes*:

CM: 20

TD: 10

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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

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This module prepares students for doctoral studies in the field of theoretical chemistry, with a special focus on quantum chemistry. Recent methodological advances and the development of increasingly powerful software have made the use of quantum chemistry software more widely accessible.

The module covers topics in the fields of electronic structure and molecular dynamics. The formalisms of the various methods and their areas of application will be explained in detail to enable students to make informed use of theoretical chemistry software, particularly quantum chemistry software.

(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 ensembles, free energy calculation)

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

Hourly volumes*:

CM: 10

TD: 20

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To present methods for exploring the physicochemical properties of materials through numerical computation. To provide the mathematical foundations for the numerical tools presented in the “Modeling” course unit during the first year of the master’s program and to expand on the applications covered in that course unit.

Hourly volumes*:

CM: 28

TD: 12

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In this course, students will learn about the main numerical methods used in scientific software, particularly in theoretical chemistry programs.

Hourly volumes*:

CM: 21

TD: 9

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Present methods for exploring the physicochemical properties of materials through numerical computation. Provide 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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A 5- to 6-month internship must be completed in a research or research and development laboratory specializing in theoretical chemistry. Students will thus have the opportunity to complete this capstone internship in academic or private research laboratories. Subject to prior approval by the faculty (the internship topic must be related to the master’s program curriculum, and the environment and resources must be adequate), students may seek a host team in an academic setting at the institutes of the Chemistry Cluster at the University of Montpellier, in academic laboratories outside the University of Montpellier (in France or abroad), or in the private sector (chemical and pharmaceutical industries, etc.).

This 5- to 6-month internship may begin in mid-January after the exam period and may not exceed 6 months, with the 10th semester included, during the period of valid university enrollment.

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