M2 - Theoretical chemistry and modeling

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Examples of homogeneous catalysis reactions will be presented, highlighting the underlying concepts and 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 between the respective roles of electronic and geometric factors.

Hourly volumes* :

CM: 20

TD : 10

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

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

Topics covered include :

- quantum chemistry and relativity

- Monte Carlo methods

- exploring 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 doctoral studies in the field of theoretical chemistry, especially quantum chemistry. Recent methodological developments and the development of increasingly powerful software have democratized the use of quantum chemistry software.

The module covers electronic structure and molecular dynamics. The formalism of the various methods and their field of application will be detailed to enable the informed use of theoretical chemistry software, particularly 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 calculations)

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

Hourly volumes* :

CM: 10

TD : 20

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Introduce the methods used to explore the physico-chemical properties of materials using numerical computation. To provide a mathematical foundation for the numerical tools presented in the "Modeling" course in M1, and to complement the applications covered in this course.

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 the methods used to explore the physico-chemical properties of materials using numerical computation. 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 lasting 5 to 6 months must be carried out in a research or R&D laboratory specializing in theoretical chemistry. Students will have the opportunity to carry out this end-of-study internship in academic or private research laboratories. Subject to prior approval by the teaching staff (internship subject in line with Master's courses and suitable environment/means), students may seek a host team in an academic environment in the institutes of the Pôle Chimie 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, etc.).

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

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