Theoretical chemistry and modeling

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

1. Thermodynamics reminder
2. A more general approach to statistical thermodynamics

III. General information 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

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RMN :

Liquid-phase NMR (Nuclear Magnetic Resonance) is an essential spectroscopic analysis method for chemists, enabling them to determine the structure of small organic molecules or macromolecules in solution, to study dynamic phenomena... The aim of this course is to understand the phenomena involved in this technique and to relate them to the different structural information accessible by this method. The aim is to be able to exploit the spectral data obtained from this analysis to elucidate the structure and stereochemistry of organic molecules or polymer structures, or to monitor reactions.

X-ray diffraction :

X-ray diffraction is a powerful, non-destructive technique not only for characterizing the crystalline structure of materials, but also for providing crystallographic and structural information such as lattice parameters and atomic positions. This includes all crystallized materials such as ceramics, materials for the storage and transformation of energy and information, as well as organic molecules and metal complexes (interatomic distances and angles, stereochemistry (chirality, stereoisomerism...), intra- and intermolecular bonds...). The aim of this course is to provide an introduction to crystallography and diffraction, with the aim of understanding the operation and characteristics of an X-ray diffractometer, as well as interpreting diffraction patterns (structural analysis, lattice parameters).

Hourly volumes* :

            CM: 10

            TD : 10

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Module HAC720C covers "advanced inorganic materials" in 5 main parts. Part¹ is dedicated to general information on inorganic materials, covering structure-properties relationships; particular attention is paid to chemical bonding, the real crystal and the polycrystalline solid; the different classes of inorganic materials are described. Part ² covers 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). Part³ deals with glasses (classification and synthesis routes) and glass ceramics (devitrification and soft chemistry); their properties and applications are also covered. Part⁴ is devoted to metals: properties of metals and metal alloys; metal nanoparticles; and catalytic materials. Part ⁵ is devoted to inorganic materials developed for energy; ceramics (oxides and non-oxides; nanostructured) and metal hydrides are described (properties and synthesis) through several examples and in the context of their applications (accumulators, hydrogen storage and carbon dioxide capture).

Hourly volumes* :

CM: 13h

TD: 7h

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- Thermodynamics of single-component systems.

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

- Thermal analysis techniques used to construct binary/ternary diagrams: ATG, ATD and DSC

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

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

- The supercritical state: definition, thermodynamic properties, wide-ranging industrial applications.

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

Hourly volumes* :

CM :13

TD:7

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This course covers the fundamental concepts and practical tools of chemometrics through : - statistical data analysis ;

• probability laws ;
• 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

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The first part of the course introduces the fundamentals of transition metal organometallic chemistry. It begins with a description of the Metal-C bond, enabling us to understand its stability and chemical reactivity. Secondly, the power of this synthesis tool for the formation of C-H, C-C, etc. bonds will be demonstrated. Examples of their applications in various fields will enable the acquisition of these reactions and their fields of application: fine chemistry, catalytic transformations of industrial importance, synthesis of natural products, preparation of materials.

The second part of this course is dedicated to hetero-element chemistry, focusing on the elements Silicon, Tin and Boron. The aim of this part is to present the various methods for preparing boron-, tin- and silicon-based reagents, as well as the main transformations carried out with these compounds, with applications in organic synthesis and materials synthesis.

CM: 13 H 

TD: 7 H

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The program focuses on describing the principles and applications of the main methods for 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: principles and applications of scanning and transmission electron microscopy and correlated techniques (EDS microanalysis).
• Spectroscopic methods: Raman spectroscopy, photoelectron spectroscopy, X-ray spectroscopy (XAS, XRF, etc.), Mössbauer spectrometry.

Hourly volumes* :

            CM: 10 h

            TD: 10 h

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

CM:14

TD :6

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This teaching unit is dedicated to deepening the foundations of organic chemistry and coordination chemistry covered in L3, and acquiring notions linked to molecular engineering and molecular chemistry. The course comprises lectures and tutorials. Students will work in advance of certain lectures and tutorials, with course documents provided, to ensure that the lectures and tutorials enable them to play a full part in the course, understand the concepts presented and the skills to be acquired. A progression program and activities will be proposed. For students who have not seen the basics of coordination chemistry and organic chemistry, documents will be made available.

Coordination chemistry: The course will cover various aspects of transition metal and lanthanide complexes, molecular materials (polynuclear complexes and coordination polymers with extended structures (MOFs, etc.)), their properties and applications. Structural aspects, bonding description, properties, as well as stability and reactivity aspects will be covered. Emphasis will be placed on the complexation effect and stability of metal, lanthanide and actinide complexes with certain ligands, with a view to 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 into the context of applications in various fields, such as imaging, electronics, sensors, etc.

Organic Chemistry: This course builds on the knowledge acquired in the Bachelor's degree, and will involve a reasoned study of the main reaction mechanisms in organic chemistry, providing a common foundation for all students in the Chemistry Master's program. The main processes (substitution, addition, elimination, transposition...) and their essential characteristics and applications to mechanistic sequences will be examined. The course is designed to provide students with general tools for analyzing mechanisms (ionic, radical, concerted) in order to grasp their variety.

Hourly volumes* :

CM: 13 H

TD: 7 H

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The professional project bridges the gap between traditional practical work and the internship in a laboratory or company. It is carried out in the form of a tutored project, which puts students 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 Chemistry Master's core curriculum, and is carried out under the responsibility of a member of the teaching team (academic or industrial). Carried out throughout the semester, this project aims to link and anchor the knowledge and know-how acquired during the Bachelor's degree and the early Master's program, through a professional setting. These situations will be directly linked to the Master's course chosen by the students. In addition to their chemistry-disciplinary skills, students will also acquire the interpersonal, organizational and communication skills intrinsically linked to project management, which will equip them for their future professional life.

Responding to a research problem: example of the synthesis of new phosphorescent materials.

Hourly volumes* :

CM: 5h

TD: 5h

Practical work: 40h

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The aim of this teaching module is to provide and understand the theoretical foundations associated with certain modeling methods found in various fields, from "small molecules" to living organisms and materials. This module aims to answer, in part, three questions: 1) Why model? 2) What model? 3) How to model?

Hourly volumes* :

CM: 14

TP: 6

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An internship lasting 2 to 4 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 internship in academic or private research laboratories. Subject to the prior approval of the teaching staff (internship subject in line with the 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 2 to 4 month internship can start as early as mid-May after the exam session, and cannot exceed 4 months.

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

The focus is on properties that are crucial in terms of the intensity of the research they generate and their technological applications: electron transfer, magnetism, photomagnetism, bistability, conduction, and so on. Several types of compounds will be studied: molecular switches, mono- and multi-radical aromatic molecules and strategies for assembling ordered high-spin organic structures, spin-transition compounds, magnet molecules, ferro-, antiferro- or ferrimagnetically-coupled poly-metallic complexes.

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

Hourly volumes* :

CM: 24

TP: 8

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The aim of this course is to deepen and complement the theoretical knowledge acquired in
spectroscopy by students during their undergraduate studies.

Hourly volumes* :

CM: 15

TD : 9

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In small groups or on a one-to-one basis, this course will cover pedagogical tools and best practices relating to communication and professional integration, through :

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

Students will be able to take part in role-playing exercises directly linked to the sectors targeted by their career paths.

Practical work: 20h

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The electronic and optical properties of solids are at the heart of numerous applications in the fields of energy (photovoltaic panels, passive coolants, etc.), light production (white diodes, lasers, etc.) and electronics (components, microprocessors, etc.). After an introduction to these different fields of application, this course aims to define the different concepts needed 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

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A general approach to the coordination chemistry of f-elements will be developed through the concepts of atomistics, oxidation state and coordination polyhedra, with the aim of highlighting the specific characteristics of f-elements. Direct comparisons will be made with the coordination chemistry of transition elements, and applications to nuclear chemistry will be discussed.

Hourly volumes* :

            CM: 12h

            TD : 8h

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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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