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FR8_Theoretical Chemistry Group (THEO) - ISM LAB_F. Castet / P. Larregaray

Prof. F. Castet / Dr. P. Larregaray

3863 /2961

Group description

The group has a longstanding experience in statistical mechanical simulations of condensed matter, quantum chemistry, and other methods of theoretical and computational chemistry. This expertise allows to cover a wide field of activities, ranging from the study of elementary chemical reactions to supramolecular chemistry , simulations of condensed phases and Advanced Materials. In addition, the group manages and runs a computer center ( "Pôle Modélisation") to bring together the theoreticians and experimentalists of the institute and coordinates the QuantumChemPhys transborder joint laboratory. (LTC QuantumCHemPhys)


  • Physico-chemical photoresponsive materials
  • Properties
  • Catalysis
  • Hydrogen storage
  • Control of fusion energy

Team Description

  • Prof. Frédéric Castet (Principal Investigator)

    ORCID: 0000-0002-6622-2402

  • Dr. Pascal Larrégaray (Principal Investigator)

    ORCID: 0000-0002-1643-3164

  • Dr. Cédric Crespos (Research staff)

    ORCID: 0000-0002-0829-2541

  • Prof. Alain Fritsch (Research staff)

    ORCID: 0000-0003-4721-1182

  • Dr. Yacine Hannachi (Research staff)

  • Prof. Jean-Christophe Soetens (Research staff)

    ORCID: 0000-0003-0906-9525

  • Dr. Lionel Truflandier (Research staff)

    ORCID: 0000-0002-3348-3569

  • Dr. Laurent Bonnet (Research staff)

  • Dr. Philippe Halvick (Research staff)

    ORCID: 0000-0002-9290-0553

  • Dr. Jean-Marc Leyssale (Research staff)

    ORCID: 0000-0002-7296-922X

  • Dr. Thierry Stoecklin (Research staff)

    ORCID: 0000-0002-1349-8106

  • Dr. Raphaël Méreau (Research staff)

    ORCID: 0000-0002-0357-4654

  • Dr. Miguel del Jesus Lara Moreno (Post-Doctoral Researcher)

    ORCID: 0000-0002-4886-9640

  • Olatz Uranga Barandiaran (PHD Students)

  • Laurie Lescos (PHD Students)

  • Carmelo Naim (PHD Students)

  • Alberto Rodriguez Fernandez (PHD Students)

  • MSc. Kévin Potier (PHD Students)

  • MSc. Franck Polewczyk (PHD Students)

  • MSc. Raidel Martin Barrios (PHD Students)


  • Nonlinear optical properties of photoresponsive self-assembled monolayers (PHONOM)

    Pl: Prof. Frédéric Castet

    Funding Agency*: NAT (ANR)

    Ongoing: yes

  • Development and application of NLO responses in terms of diabatic states

    Pl: Prof. Frédéric Castet

    Funding Agency*: INT (DIPC)

    Ongoing: yes

  • Transborder Common Laboratory QUANTUMCHEMPHYS

    Pl: Dr. Pascal Larregaray

    Funding Agency*: INT / UB (ANR-10-IDEX-03-02) / UPV-EHU / DIPC.

    Ongoing: yes

* INT - International EU - European NAT - National RE - Regional


  • A. Rodriguez Fernandez, L. Bonnet, P. Larregaray, R. Diez Muino, = Ab initio molecular dynamics of hydrogen on tungsten surfaces, Phys. Chem. Chem. Phys., 2021

  • V. Moron, P.Gamallo, L. Martin-Gondre, C. Crespos, P. Larregaray, R. Sayos, = Recombination and chemical energy accommodation coefficients from chemical dynamics simulations: O/O2 mixtures reacting over a β−cristobalite (001) surface, Phys. Chem. Chem. Phys., 2011

  • C. Tonnelé, B. Champagne, L. Muccioli, F. Castet, = Nonlinear Optical Contrast in Azobenzene-Based Self-assembled Monolayers, Chem. Mater., 2019
    10.1021/ acs.chemmater.9b01241

Research Lines


Photosensitive materials for photonics and optoelectronics

  • This research line aims at designing 2D and 3D materials based on photoresponsive NLO switches, targeting primarily systems for applications in optical communication and data storage.


Materials for controled Fusion

  • One key issue for rationalizing the behaviour of plasma facing components for nuclear fusion is the knowledge of the gas-surface elementary processes involving hydrogen isotopes and tungsten. This line of research aims at understanding such an issue to develop efficient materials for fusión.

Cross-border Collaboration (if any)

The THEO group is at the origin of the creation of the LTC Theoretical Chemistry and Physics at the Quantum Scale ("QuantumChemPhys")  (LTC - Laboratoire Transfrontalier Conjoint)  between the

    Université de Bordeaux (UBx)

    Universidad del País Vasco / Euskal Herriko Unibertsitatea (UPV/EHU)

    Donostia International Physics Center (DIPC)

The involved Bordeaux Labs are the ISM (UMR 5255) and LOMA (UMR5798). In the Basque country the LTC involves the CFM (EHU-UPV/CSIC), the Theoretical Chemistry group from EHU-UPV, the DIPC.

The purpose of the QuantumChemPhys lab is to strengthen the scientific collaboration among researchers from Euskadi and Aquitaine on the theoretical aspects of chemistry and physics at the quantum scale, i.e. the quantitative description of the motion of electrons and nuclei (and their coupling) in solids, at gas-solid interfaces, as well as in the interaction with light. Such a challenge requires the developments of theoretical methods and numerical simulations within the framework of quantum/classical/semiclassical mechanics.

The QuantumChemPhys lab also serves as an efficient tool to further structure such area of research within the context of the Aquitaine-Euskadi EuroRegion. In particular and more specifically, QuantumChemPhys fortifies the strategic a alliance between the Basque Country Campus of Excellence program Euskampus and the Bordeaux Initiative of Excellence program IdEx Bordeaux.

In the last 4 years, more than 25 peer-reviewed paper have been published in the field of quantum chemistry and physics within the LTC. (