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Head of the Department Chimie Physic Théorique and Modélisation

I. By the way

Courses & Training Teachings & Responsibilities Courses & Training


  • 10/2016: DR1 – Charles GERHARDT Institute of Montpellier (UMR 5253)
  • 02/2011 : Visiting Researcher 3 months at the Laboratory of Reactivity and Chemistry of Solids (UMR 6007)
  • 10/2009: DR2 – Institut Charles GERHARDT of Montpellier (UMR 5253)
  • 04/2006: Habilitation to supervise research – University of Montpellier
  • 2001-02: Mobility 12 months at the Institut des Matériaux Jean-Rouxel Nantes
  • 10/1999: CR1 – Laboratory of Structure and Dynamics of Molecular and Solid Systems (UMR 5636)
  • 10/1995: CR2 – Laboratory of Structure and Dynamics of Molecular and Solid Systems (UMR 5636)
  • 1994-95: Postdoctoral Fellowship – Free University of Amsterdam (Prof. E.-J. Baerends)
  • 1991-94: PhD at the University Paris-Sud Orsay – Laboratory of Theoretical Chemistry (URA 506)

Collective responsibilities

  • 2021-2026: Head of the "Theoretical Physical Chemistry & Modeling" Department (ICGM)
  • 2015-2021: Team Leader "Theoretical Chemistry, Methodologies and Modeling" (ICGM)
  • 2011- pres: Co-leader of the RS2E Theory Platform
  • 2016-2019: Elected to the Board of the ComUE-LR
  • 2012-2016: Elected to the CoNRS National Committee – Section 13
  • 2011-2015: Elected to the Unit Council of the Charles Gerhardt Institute
  • 2008-2010: Piloting/evaluation project manager at the University of Montpellier
  • 2008-2009: Elected to the Scientific Council of the University of Montpellier

Teachings & Responsibilities

Academic teachings

  • 2001-2017: ENS Cachan – Electronic structure of solids – Course 10h/year
  • 2006-2018: Master2 in Theoretical Chemistry, RCT – Electronic Structure of Solids – Course 8h/year
  • 1998-2000: DEA Materials, Montpellier – Electronic structure of solids – Course 20h/year
  • 1996-1999: Master's degree in Fundamental Chemistry, Montpellier – Quantum mechanics – Course 15h/year
  • 1996-1997: Master's degree in Molecular Physical Chemistry, Orsay – Quantum Mechanics – Course 20h/year
  • 1995-1996: ENSCM Montpellier – Quantum and Atomistic Mechanics – Course 15h
  • 1995-1996: Degree in Organic Chemistry, Montpellier – Atomistic – Course 15h
  • 1995-1996: ENSCM, Montpellier – Quantum Mechanics – 15h course

Specific lessons

  • 02/2018: GDR MEETICC Winter School – Banyuls, France – DFT and Structural Research
  • 11/2016: Summer School of the International Society of Electrochemistry – Queretaro, Mexico – Computational methods for energy materials
  • 06/2014 Thematic School GALERNE – Ile d'Oléron – Contribution of Theoretical Chemistry for the Design of New Materials
  • 06/2013 Workshop of the European Network FUNEA – Montpellier –Modeling of Li-ion Battery Electrode Materials 06/2009 University of Marseille – Tools of Theoretical Chemistry applied to Materials for Energy
  • 06/2007 University of Waterloo – Waterloo, Canada – An initiation to Electronic Structure of Solids
  • 07/2007 ALISTORE Theory Summer School – Ljubljana, Slovenia – Basic Notion of Quantum Chemistry – Electronic Structures of Molecules and Solids Computational Methods: From Semi-Empirical to First-Principles
Ii. Research activities
Theoretical Chemistry and Materials for Energy

Computational and conceptual approaches to theoretical chemistry have taken a prominent place in the field of electrochemical energy storage to understand or predict the electrochemical reactivity of electrode materials (top) and electrode/electrolyte interfaces (bottom) in metal-ion batteries.

Research themes Collaborations & Contracts Research themes

A theoretical chemist by training, my research activities are summarized by the development of a generalized local approach, aimed at understanding, interpreting and predicting the macroscopic properties of materials and their interfaces. My scientific approach is part of a desire to rationalize complex properties using simple tools and concepts of chemical bonding and electronic structure. For this, I use and develop innovative analysis methodologies to (i) identify/quantify relevant descriptors of a property and (ii) establish structure/property correlations for rational design of new materials.

Methods and methodologies

  1. Hamiltonian models (Hückel, Hubbard, t-J, Ising, Heisenberg)
  2. First aid quantum methods (HF, DFT)
  3. Grand canonical DFT approach
  4. Classical molecular dynamics


  1. Transport and magnetism in low-dimensional materials
  2. Electrochemical properties of materials for energy
  3. Solvation and ionic conduction properties in liquid and polymer electrolytes
  4. Reactivity of electrochemical interfaces

Collaborations & Contracts

European contracts

  • 2019–2023 VIDICAT – FET Horizon 2020 Versatile Ionomers for Divalent Calcium Batteries (partner)
  • 2015–2017 POROUS4APP – H2020 Manufacturing and control of nanoporous materials Pilot plant production of controlled doped nanoporous carbonaceous materials for energy (Partner)

National contracts

  • 2012–2016: ANR DeliRedox – Development of high-capacity Li-rich lamellar electrodes (Partner)
  • 2012–2015: ANE HIPOLITE – Development of new high potential positive electrodes for eco-compatible Li-ion batteries (Partner)
  • 2011-2014: ANR ALIBABA – Ab Initio Multi-Scale Analysis and Modeling of Li-Ion Battery Degradation Phenomena (Coordinator)
  • 2007-2010: ANR COCTAIL – Coloured thin films: from theory to widely used industrial applications (Partner)
  • 2007-2010: ANR CONDMOFs – Preparation and characterization of nanoporous hybrid solids rich in lithium (Partner)
  • 2007-2009: ANR OxTi-MIB – Renewable Energy and Environment OxTi – Photovoltaic III generation (Partner)
  • 2007–2009: ANR SIRE – Simulation of chemical reactivity at interfaces (Partner)
  • 2018–2019: MAGINTER – PROTEUS France/Slovenia Programme – Electrochemical Interfaces in Mg/Ca-Ion Batteries (Coordinator)
  • 2014–2015: SIMILI – CNRS/INIS Energy Cell Program – Multiscale Simulation of Solid/Liquid Interfaces in Li Batteries (Partner)
  • 2014–2015: ALABAMA – CNRS/INIS Energy Cell Program – Intermetallic Alloys optimized for Magnesium Battery Anodes (Partner)

Industrial Contracts

  • 2021-2024: EDF – CIFRE contract Battery aging mechanisms by cellular PLCs
  • 2021: TOTAL-SAFT collaboration agreement – Solvation properties of battery electrolytes

LABEX Contracts

  • 2022-2025: RS2E – Defne Sarac doctoral contract (36 months) – Development of new electrolytes for batteries
  • 2017-2019: RS2E – Beata Taudul Postdoctoral Fellowship (24 months) – XAS spectra simulations for anionic redox
  • 2014-2016: RS2E – Matthieu Saubanère postdoctoral fellowship (24 months) – High energy density materials
  • 2012-2014: RS2E – Matthieu Saubanère postdoctoral fellowship (24 months) – Genome of materials


  • Jean-Marie Tarascon (Collège de France, Paris) – Materials for Energy
  • Mathieu Salanne and Guillaume Jeanmairet (PHENIX, Paris Sorbonne University, Paris) – Classic DFT for solvents
  • Damien Dambournet (PHENIX, Paris Sorbonne University, Paris) – Battery recycling processes
  • Marc Simon (LCPMR, Université Paris Sobonne, Paris) – XAS/RIXS spectroscopy
  • Jean-François Dufrèche (ICSM, Marcoule) – Graph Theory and Molecular Dynamics
  • Nicola Pinna (Humboldt University, Berlin) – Electrocatalysis
  • Jordi Cabana (Argonne National Lab, USA) – XAS spectroscopy
  • Alexis Grimaud (Boston University, USA) – Electrocatalytic processes
  • Romain Berthelot (ICGM, Montpellier) – Materials and crystallochemistry
  • Frédéric Favier (ICGM, Montpellier) – Electrocatalysis
Iii. Scientific production