Theoretical chemistry and modeling

The objectives 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 reminders
2. A more general approach to statistical thermodynamics

III. Generalities on identical particle systems without interaction

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

Hourly volumes:

CM: 30

TD: 10

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NMR:

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, study dynamic phenomena, and more. The aim of this course unit is to understand the phenomena involved in this technique and to relate them to the various structural information accessible by this method. The goal is to be able to use the spectral data 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 for characterizing the crystalline structure of materials. It can also 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 conversion, as well as organic molecules and metal complexes (interatomic distances and angles, stereochemistry (chirality, stereoisomerism, etc.), intra- and intermolecular bonds, etc.). The objective of this course unit 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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The HAC720C module covers "advanced inorganic materials" in five main sections. The^first section is devoted to general information on inorganic materials and discusses structure-property relationships, with particular attention paid to chemical bonding, real crystals, and polycrystalline solids. The different classes of inorganic materials are described. The^second part focuses on 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 methods for oxide and non-oxide ceramics). The^third part covers glass (classification and synthesis methods) and glass-ceramics (devitrification and soft chemistry); their properties and applications are also discussed. The^fourth part is dedicated to metals: properties of metals and metal alloys; metal nanoparticles; and catalytic materials. Part⁵ 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: 1:00 p.m.

Tutorial: 7 hours

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- Review of thermodynamics of single-component systems.

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

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

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

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

- The supercritical state: definition, thermodynamic properties, most widespread 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 will cover the fundamental concepts and practical tools related to chemometrics through: - statistical data analysis;

• the laws of probability;
• confidence interval estimation;
• parametric and nonparametric tests.

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

Hourly volumes:

CM: 7 a.m.

TD: 1:00 PM

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The first part of the course presents the fundamental knowledge of organometallic chemistry of transition metals. It begins with a description of the metal-carbon bond, enabling an understanding of its stability and chemical reactivity.  Next, we will demonstrate the power of this synthesis tool for forming C-H, C-C, and other bonds. Examples of their applications in different fields will help students learn about these reactions and their fields of application: fine chemistry, catalytic transformations of industrial importance, synthesis of natural products, and preparation of materials.

The second part of this course is devoted to the chemistry of heteroelements, focusing on silicon, tin, and boron. This part aims to present the different methods of 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: 1:00 PM 

Tutorial: 7 hours

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The program of this EU focuses on describing 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 spinning, NMR sequences, cross polarization, instrumentation, etc.)
• Electron microscopy: principles and applications of scanning and transmission electron microscopy and related techniques (EDS microanalysis).
• Spectroscopic methods: Raman spectroscopy, photoelectron spectroscopy, X-ray spectroscopy (XAS, XRF, etc.), Mössbauer spectrometry.

Hourly volumes:

            CM: 10 a.m.

            Tutorial: 10 a.m.

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This lecture, delivered entirely in English, provides a basic introduction to 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 using this method. It is therefore important for all students to understand 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. In addition to the interaction principles of X-rays and matter, it covers how to obtain quantitative intensities for single crystal and powder diffraction patterns. It naturally includes an understanding of lattice planes and the reciprocal lattice concept together with the Ewald sphere construction. Furthermore, it provides a basic understanding of the Fourier transform relationship 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 patterns 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 to acquiring concepts related to molecular engineering and molecular chemistry. The teaching unit consists of lectures and tutorials. Students will prepare for certain lectures and tutorials using course materials provided, enabling them to participate fully in the lectures and tutorials, understand the concepts presented, and acquire the necessary skills. The progression program and activities will be proposed. For students who have not studied 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.)) as well as their properties and applications. Structural aspects, bond descriptions, properties, and aspects related to stability and reactivity will be addressed. Emphasis will be placed on the complexation effect and 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 placed in the context of applications in various fields, such as imaging, electronics, sensors, etc.

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

Hourly volumes:

CM: 1:00 PM

Tutorial: 7 hours

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The professional project bridges the gap between traditional practical work and internships in laboratories or companies. It takes the form of a supervised project consisting of placing students in a professional situation through collaborative (group) work based on carrying out a project in response to a problem set by a company, local authority, association, or academic. It is part of the core curriculum of the Master's in Chemistry and is carried out under the supervision of a member of the teaching team (academic or industrial). Conducted throughout the semester, this project aims to connect and consolidate the knowledge and skills acquired during the Bachelor's and early Master's programs through this professional situation. These scenarios will be directly related to the Master's program chosen by the students. In addition to chemistry-specific skills, other interpersonal, organizational, and communication skills intrinsically linked to project management will also be acquired, equipping students for their future professional lives.

Addressing a research issue: example of a summary of new phosphorescent materials.

Hourly volumes:

CM: 5 hours

Tutorial: 5 hours

Practical work: 40 hours

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This teaching module aims 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 seeks to answer, in part, three questions: 1) Why model? 2) What to model? 3) How to model?

Hourly volumes:

CM: 14

TP: 6

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A 2- to 4-month internship must be completed in a research or research and development laboratory specializing in theoretical chemistry. Students will have the opportunity to complete this internship in academic or private research laboratories. Subject to prior approval by the teaching team (internship topic related to the master's program and adequate environment/resources), students may seek a host team in an academic setting at the institutes of the Chemistry Department of the University of Montpellier, in academic laboratories outside the University of Montpellier (in France or abroad), or in the private sector (chemical, pharmaceutical, etc. industries).

This internship, lasting between two and four months, may begin in mid-May after the exam session and may not exceed four months.

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This course provides the theoretical basis for analyzing the microscopic origin of unusual physicochemical properties.

Crucial properties are addressed due to the intensity of research they generate and their technological applications: electron transfer, magnetism, photomagnetism, bistability, conduction, etc. 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, magnetic molecules, and poly-metallic complexes coupled ferro-, antiferro- or ferrimagnetically.

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: spin transition compounds (crystal field and ligand field theories, concept of bistability). 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 (ferromagnetic and antiferromagnetic couplings), photomagnetism.

Hourly volumes:

CM: 24

TP: 8

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This course aims to deepen and supplement the theoretical knowledge acquired by students in spectroscopy during their bachelor's degree.

Hourly volumes:

CM: 15

TD: 9

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This EU will address, in small groups or on an individual basis, teaching tools and best practices related to communication and professional integration, through:

• assessment of knowledge, skills, competencies, interpersonal skills, and motivations;
• awareness of job search techniques;
• writing resumes and cover letters;
• rules for oral and written communication;
• job interview simulations.

Scenarios directly related to the sectors of activity targeted by the courses of the students concerned will be offered.

Practical work: 20 hours

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The electronic and optical properties of solids are central to many 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 various concepts necessary for mastering both the electronic and optical properties of materials, which are essential for understanding the most modern technologies.

Hourly volumes:

            CM: 11 a.m.

            TD: 9 a.m.

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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 in order to highlight the specific characteristics of f-elements. Direct comparisons will be made with the coordination chemistry of transition elements, and applications related to nuclear chemistry will be discussed.

Hourly volumes:

            CM: 12 p.m.

            Tutorial: 8 hours

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Examples of homogeneous catalysis reactions will be presented, emphasizing the underlying concepts and limitations of theoretical approaches (mainly DFT). Olefin metathesis and examples of polymerization will illustrate supported catalysis, emphasizing 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 objective is to acquire strong skills in theoretical chemistry by discovering or exploring various topics in depth.

This module is organized in two phases: (i) online seminars, delivered throughout the first semester; (ii) a week of intensive training at the beginning of January, at one of the sites of the South-West cluster of the French Network for Theoretical Chemistry (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 theoretical chemistry, particularly in the field of quantum chemistry. Recent methodological advances and the development of increasingly powerful software have democratized the use of quantum chemistry software.

The module covers topics in the fields of electronic structure and molecular dynamics. The formalism of the various methods and their areas of application will be explained in detail to enable 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, link with the absorption spectrum, diabatic representation, mixed classical-quantum dynamics)

Hourly volumes:

CM: 10

TD: 20

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Present methods for exploring the physical and chemical properties of materials through numerical calculation. Provide the mathematical foundations for the numerical tools presented in the "Modeling" course in the first year of the Master's program and supplement the applications covered in that 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, particularly in theoretical chemistry programs.

Hourly volumes:

CM: 21

TD: 9

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Present methods that enable the physical and chemical properties of materials to be explored through numerical calculation. 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 therefore have the opportunity to complete this end-of-study internship in academic or private research laboratories. Subject to prior approval by the teaching team (internship topic related to the master's program and adequate environment/resources), students may seek a host team in an academic setting at the institutes of the Chemistry Department of the University of Montpellier, in academic laboratories outside the University of Montpellier (in France or abroad), or in the private sector (chemical, pharmaceutical, etc.).

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

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