PhD supervisor : Jean-Marie Mouesca
PhD subject : Density Functional Theory (DFT) study of the electronic and magnetic properties of iron complexes. Application to Catalase and Iron-Sulfur Systems.
Career path
Since 2024 CNRS researcher director, Aix-Marseille University
2010-2024 CNRS researcher, University of Lille 1 / Aix-Marseille University
2014 Habilitation, University of Lille 1
2009-2010 Postdoctoral position, University of Grenoble 1
2007-2009 Postdoctoral position, MPI - University of Bonn, Germany
2004-2007 PhD in Molecular, Structural and Physical Chemistry, CEA - University of Grenoble 1
Honour
- Distinguished member SCF, 2025 promotion.
Teachings
- Lectures and practicals in computational chemistry and EPR simulation (since 2008, summer schools 8h per year)
Research themes
My research focuses on the experimental and theoretical characterization of molecular catalysts for the activation of small molecules, with a particular interest in hydrogen production. My specificity is to use quantum chemical tools to: (i) better understand reaction mechanisms (ii) predict the catalytic performance of systems and (iii) develop new synthetic targets.
References: Chem. Eur. J., 2022 - Chem. Comm., 2021.
1) Bio-inspired hydrogen production: molecular electrocatalysis, photocatalysis and supported catalysis
By combining non-innocent ligands and Earth-abundant transition metal ions, we have developed familes of bio-inspired complexes active in electrocatalytic proton reduction. We have shown that these complexes exhibit high electrocatalytic activity for the reduction of protons to hydrogen. However, the key elements for understanding and improving their reactivity remain unknown. A first research line aims to predict the catalytic performance of our bio-inspired complexes to design more efficient molecular catalysts. A second axis aims to combine catalytic centers with a solid matrix, in order to design stable electrodes for producing hydrogen in soft conditions. A final focus is the development of noble metal-free systems for photocatalytic hydrogen production.
Funding : ANR, ANRT, DGA, Région Sud, IEA, AMUTech
Participants : R. Hardré, B. Faure, M.Réglier
Collaborations : Company Rener, Athanassios Coutsolelos (Univ. Crete), Kalliopi Ladomenou (Univ. International Hellenic)
Publications : Chem. Eur. J., 2018 - Chem. Sus. Chem., 2019 - Dalton Trans., 2020 - RSC Adv., 2021 - Chem. Phys. Chem., 2022 - ChemCatChem, 2024 - Dalton Trans. 2025.
2) Oxygen activation: Structure-function studies of copper monooxygenases
Lytic Polysaccharide Monooxygenases (LPMOs) are copper metalloenzymes that catalyze the oxidative cleavage of recalcitrant polysaccharides. LPMOs hydroxylate a C-H bond on cellulose using a copper active site. Many questions remain as to the mode of action of the enzyme and the role of the particular coordination motif "histidine-brace". We develop structure-function relationships for these copper monooxygenases using a dual approach combining experimental data and theoretical calculations. We are developing a multidisciplinary approach combining biology, spectroscopy and quantum chemistry to interpret the structure and properties of these enzymes and better understand the reactivity of copper centers.
Fundings : ANR, PHC Procope, PHC Procope +
Participants : A. Jalila Simaan, A. Ciaccafava, M. Réglier
Collaborations : Sylvain Bertaina (IM2NP, Aix Marseille Univ.), Giuseppe Sicoli (LASIRE, Lille Univ.), Dimitrios Pantazis (MPI Mülheim, Germany)
Publications : Chem. Phys. Chem., 2020 - Magnetochemistry, 2022 - Inorg. Chem., 2022 - Inorg. Chem., 2024 - Actu. Chim., 2024.
Collaborations and groups
Collaborations
- France, Grenoble : Stéphane Torelli (LCBM)
- France, Paris : Ally Aukauloo (ICMMO), Sébastien Blanchard (IPCM)
- France, Lille : Giuseppe Sicoli (LASIRE)
- France, Marseille : Sylvain Bertaina (IM2NP)
- Germany : Dimitrios Pantazis (MPI Kofo Mülheim)
- Grece : Athanassios Coutsolelos (Univ. Crete), Kalliopi Ladomenou (Univ. Hellénique Internationale)
- Mexico : Ivan Castillo (UNAM)
Supervisions
- Jana Mehrez, PhD student Région Sud 2022-2025, topic hydrogen, co-supervisor : R. Hardré
- Michael Papadakis, postdoc RENER 2023-2026, topic hydrogen
- Iris Wehrung, PhD student MRT 2023-2026, topic copper enzymes and models, co-supervisor : J. Simaan
- Léa Delmotte, project engineer RENER 2024-, topic hydrogen
- Miroslava Arronte Morales, PhD Mexico 2025-2026, topic copper enzymes and models, supervisors : J. Simaan / I. Castillo
- Nicolas Husson, research engineer RENER 2025-, topic hydrogen
- Matteo Bassi, Master 2 intern, 2025-2026, topic hydrogen
Administrative responsabilities
- Deputy director of the Infrastructure Themosia (Themosia, since 2024)
- Operational mamanger on the IM2NP plateforme of the Infranalytics IR (Infranalytics, since 2023)
- Tresurer of the French EPR society (ARPE, since 2021)
Scientific outreach efforts
- Festival Explore AMU, Street encounters, Marseille 06/2024 et 06/2025
- Podcast CNRS Qu'est-ce que tu cherches ? : Green light for hydrogen 05/11/2024
- Written press, newspaper La marseillaise : La chimie quantique permet d’accélérer la démarche des chimistes 10/29/2019
- Article, journal Actualité chimique : Mécanismes du vivant et catalyse 12/2024 ; Un duo gagant pour la catalyse redox 09/2019
- En direct des laboratoires from CNRS Chemistry : Un catalyseur photoredox qui accumule les charges sous lumière visible 14/06/2023 ; Des composés rédox-actifs pour booster la production d’hydrogène 14/09/2018 ; Le rôle crucial du couple tyrosine/histidine dans la photosynthèse 21/06/2018 ; La bio-inspiration au secours de la production d'hydrogène 22/09/2016