Theoretical chemistry and modeling

The objectives of the course are to explain the macroscopic behavior of systems by their microscopic description and to present the universal characteristics in the study of thermodynamic systems.

1. Reminder of thermodynamics
2. A more general approach to statistical thermodynamics

III. Generalities on systems of identical particles without interaction

1. Applications of Boltzmann statistics
2. An example of the use of another statistic: blackbody radiation.

Hourly volumes* :

CM : 30

TD : 10

See full page

See full page

NMR:

NMR (Nuclear Magnetic Resonance) in liquid phase is an essential spectroscopic method of analysis for the chemist, allowing in particular to determine the structure of small organic molecules or macromolecules in solution, the study of dynamic phenomena... The objective of this course is to understand the phenomena involved in this technique and to relate them to the various structural information accessible by this method. The aim is to be able to exploit the spectral data resulting from this analysis to elucidate the structure and stereochemistry of organic molecules or polymer structures, or to carry out reaction monitoring.

X-ray diffraction:

X-ray diffraction is a powerful and non-destructive technique for characterizing the crystal structure of materials, but it is also able to provide crystallographic and structural information such as lattice parameters and atomic positions. This includes all crystallized materials such as ceramics, materials for energy and information storage and transformation as well as organic molecules and metal complexes (interatomic distances and angles, stereochemistry (chirality, stereoisomerism...), intra and intermolecular bonds...). The objective of this course is an introduction to crystallography and diffraction, with the aim of understanding the operation and characteristics of an X-ray diffractometer, as well as the interpretation of diffraction patterns (structural analysis, lattice parameters).

Hourly volumes* :

            CM : 10

            TD : 10

See full page

See full page

The HAC720C module deals, in 5 main parts, with "advanced inorganic materials". The^1st part is dedicated to the generalities of inorganic materials and approaches the structure-properties relations; a particular attention is brought to the chemical bond, the real crystal, and the polycrystalline solid; the various classes of inorganic materials are described. The ^2nd part deals with ceramic materials (definitions and properties) and their synthesis (raw materials including clays, shaping, drying and debinding, sintering); a distinction is made between traditional ceramics and technical ceramics (synthesis routes for oxide and non-oxide ceramics). The^3rd part concerns glasses (classification and synthesis routes) and glass-ceramics (devitrification and soft chemistry); their properties and applications are also discussed. The^4th part is dedicated to metals: properties of metals and metallic alloys; metallic nanoparticles; and, catalytic materials. The ^5th part is dedicated to inorganic materials developed for energy; ceramics (oxides and non-oxides; nanostructured) and metal hydrides are described (properties and syntheses) through several examples and in the context of their applications (accumulators, hydrogen storage and carbon dioxide capture)

Hourly volumes* :

CM : 13h

TD : 7h

See full page

- Reminder of thermodynamics of single component systems.

- Basic notions of thermodynamics of multicomponent systems. Chemical potential, Gibbs-Duhem relation, variance.

- Knowledge of thermal analysis techniques that allow the construction of binary/ternary diagrams: TGA, DTA and DSC

- Construction and interpretation of binary phase diagrams from thermodynamic quantities. Diagrams of Gibbs free enthalpy, pressure and temperature as a function of the composition of the binary mixture. Liquid-liquid, liquid-vapor, solid-liquid mixtures.

- Phase transformation: first and second order transitions, critical points. Examples.

- The supercritical state: definition, thermodynamic properties, most extensive industrial applications.

- Construction and interpretation of ternary phase diagrams: variance, definitions of ternary eutectic, first and second order peritectic, isothermal section, study of cooling of alloys.

Hourly volumes* :

CM :13

TD :7

See full page

This course will cover the fundamental concepts and practical tools related to chemometrics through : - statistical analysis of data ;

• laws of probability ;
• confidence interval estimation ;
• parametric and non-parametric tests.

An introduction to experimental design will be offered at the end of the module.

Hourly volumes* :

CM : 7h

TD : 13h

See full page

The first part of the course presents the fundamental knowledge of organometallic chemistry of transition metals. It starts with the description of the Metal-C bond allowing the understanding of its stability and chemical reactivity. In a second step, the power of this synthesis tool for the formation of C-H, C-C bonds, ... Examples of their applications in different fields will allow the acquisition of these reactions and their fields of applications: fine chemistry, catalytic transformations of industrial importance, synthesis of natural products, preparation of materials.

The second part of this course is dedicated to the chemistry of hetero-elements focused on the elements Silicon, Tin and Boron. This part aims at presenting the different methods of preparation of boron, tin and silicon reagents as well as the main transformations performed with these compounds, with applications in organic synthesis and materials synthesis.

CM : 13 H 

TD : 7 H

See full page

The program of this course focuses on the description of the principles and applications of the main methods for the structural characterization of solids, thin films, surfaces and interfaces, as well as several examples of applications in materials chemistry. It includes the following techniques.

• Introduction to solid state NMR (NMR signal, Interactions in solid state NMR, Magic angle rotation, NMR sequences, Cross polarization, Instrumentation, etc.)
• Electron microscopy: principle and application of scanning and transmission electron microscopies and correlated techniques (EDS microanalysis).
• Spectroscopic methods: Raman spectroscopy, photoelectron spectroscopy, X-ray spectroscopies (XAS, XRF, etc.), Mössbauer spectrometry.

Hourly volumes* :

            CM : 10 h

            TD : 10 h

See full page

See full page

This lecture, entirely provided in English, gives a basic introduction into crystallography and electron diffraction for beginners. X-ray diffraction is an important characterization technique in modern chemistry the majority of crystalline structures in inorganic and organic solids have been solved by this method. It is therefore of importance for all students to have an understanding of its basic concepts and instrumentation. The course provides explanations and principles of X-ray diffraction together with the geometry and symmetry of X-ray patterns. Beside interaction principles of X-rays and matter, it treats how to obtain quantitative intensities for single crystal and powder diffraction patterns. It naturally includes the understanding of lattice planes and the reciprocal lattice concept together with the Ewald sphere construction. Further on it gives a basic understanding of the Fourier transform relation between the crystalline structure and the diffracted intensities as well as the reciprocal lattice concept.

Electron diffraction is a complementary technique to X-rays that provides information in terms of symmetry and geometry on the materials studied. In this course, we will therefore approach the description of the method for obtaining electron diffraction pattern and their interpretation. We will be able to obtain the lattice parameters, the reflection conditions as well as the groups of possible spaces.

This lecture serves also as the introductory part to the lecture Electron Microscopy and Crystallography II

CM :14

TD :6

See full page

This teaching unit is dedicated to the deepening of the bases of organic chemistry and coordination chemistry seen in L3 and to the acquisition of notions related to molecular engineering and molecular chemistry. The UE includes lectures and tutorials. The students will work before some lectures and tutorials with course documents provided so that the lectures and tutorials can allow them to be fully involved in the training, to understand the concepts presented and the skills to be acquired. The progression program and activities will be proposed. For those students who have not seen the basics of coordination chemistry and organic chemistry, the documents will be made available.

Coordination chemistry: The teaching will cover the different aspects of transition metal and lanthanide complexes, molecular materials (polynuclear complexes and coordination polymers with extended structures (MOFs, etc.)) and their properties and applications. Structural aspects, bonding description, properties, as well as stability and reactivity aspects will be discussed. Emphasis will be put on the complexation effect and on the stability of metal, lanthanide and actinide complexes with certain ligands for applications in the biomedical field (imaging and therapy), decontamination (nuclear field), etc. The electronic (relaxivity, magnetism) and optical (absorption, luminescence) properties of these complexes will be discussed and put in the context of applications in various fields, such as imaging, electronics, sensors, etc.

Organic Chemistry: The teaching is based on the knowledge acquired in the Bachelor's degree and will approach through a reasoned study the main reaction mechanisms of organic chemistry and will allow to give a common base to all the students of the Master Chemistry. The main processes (substitution, addition, elimination, transposition...) and their essential characteristics and applications to mechanistic sequences will be examined. This course should provide the student with general tools for the analysis of mechanisms (ionic, radical, concerted) in order to understand these mechanisms in their variety.

Hourly volumes* :

CM : 13 H

TD : 7 H

See full page

The professionalization project provides a link between the traditional practical work and the internship in a laboratory or company. It is carried out in the form of a tutored project consisting of putting the student in a professional situation through collaborative (group) work based on the realization of a project in response to a problem set by a company, community, association or academic. It is part of the core curriculum of the Chemistry Master's program and is carried out under the responsibility of a member of the teaching team (university or industry). Carried out throughout the semester, this project aims to relate and anchor the knowledge/know-how acquired in the framework of the Bachelor's degree and the beginning of the Master's degree through this professional situation. These situations will be directly linked to the Master's program chosen by the students. In addition to the disciplinary skills of chemistry, other relational, organizational and communication skills, intrinsically linked to project management, will also be acquired and will arm the students for their future professional life.

Answer a research problem: example of synthesis of new phosphorescent materials.

Hourly volumes* :

CM : 5h

TD : 5h

Practical work : 40h

See full page

This teaching module aims at providing and understanding the theoretical bases associated with some modeling methods found in different domains, from "small molecules" to life and materials. This module aims to answer, in part, three questions: 1) Why model? 2) What to model? 3) How to model?

Hourly volumes* :

CM : 14

TP : 6

See full page

An internship of 2 to 4 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 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 2 to 4 month internship may begin in mid-May after the examination session and may not exceed 4 months.

See full page

See full page

This course provides the theoretical basis for the analysis of the microscopic origin of unusual physico-chemical properties.

The properties that are crucial because of the intensity of the research they generate and their technological applications are addressed: electronic transfer, magnetism, photomagnetism, bistability, conduction, etc. Several types of compounds will be studied: molecular switches, mono- and multi-radical aromatic molecules and assembly strategy of ordered organic structures with high spin, spin transition compounds, magnet molecules, ferro-, antiferro- or ferrimagnetically coupled poly-metallic complexes.

1. Derivation of simple models for strongly correlated systems (Heisenberg).
2. Hydrocarbon compounds: aromaticity and magnetic properties of cyclic and polycyclic polyradical systems.
3. Monometallic complexes: compounds with spin transition (crystal field and ligand field theories, bistability concept). Magnetically anisotropic compounds (spin-orbit coupling), towards molecular magnets (hysteresis)...
4. Bimetallic complexes: electronic transfer (molecular switches) in mixed valence compounds and spin exchange in magnetic compounds (ferro- and antiferromagnetic couplings), photomagnetism.

Hourly volumes* :

CM : 24

TP : 8

See full page

This course aims to deepen and complete the knowledge acquired from a theoretical point of view in
spectroscopy by the students during their undergraduate studies.

Hourly volumes* :

CM : 15

TD : 9

See full page

This UE will address in small groups or in a personalized way the pedagogical tools and good practices related to communication and professional insertion, through :

• knowledge, skills, competencies, attitudes and motivations assessments;
• awareness of job search techniques;
• CV and cover letter writing;
• rules of oral and written communication;
• mock job interviews.

Situations directly related to the sectors of activity targeted by the students' courses will be proposed.

TP : 20h

See full page

The electronic and optical properties of solids are at the heart of many applications in the field of energy (photovoltaic panels, passive coolants...), light production (white diodes, lasers...), electronics (components, microprocessors...). After an introduction to these different fields of application, this course aims to define the different concepts necessary to master both the electronic and optical properties of materials, which are essential for understanding the most modern technologies.

Hourly volumes* :

            CM : 11H

            TD : 9H

See full page

A general approach to the coordination chemistry of the f-elements will be developed through the notions of atomistics, oxidation state and coordination polyhedron in order to highlight the specific characteristics of the f-elements. Direct comparisons will be made with the coordination chemistry of the transition elements and applications to nuclear chemistry will be discussed.

Hourly volumes* :

            CM : 12h

            TD : 8h

See full page

See full page

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

See full page

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

See full page

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

See full page

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

See full page

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

See full page

See full page

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

See full page

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.

See full page