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Dr. Maylis Orio's picture
Aix Marseille University, iSm2 UMR CNRS 7313, Service 342
Scientific Campus of St Jérôme
Marseille cedex 20
Phone number
04 91 28 91 87
Date of entry
PhD submission
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 2014    CNRS researcher, Aix-Marseille University
2013-2014     Habilitation
, University of Lille 1
2010-2014     CNRS researcher, 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

  • CNRS Excellency award (2013, 2018, 2022)
  • Research fellowship from the city of Marseille (2015)
  • Lectures and practicals in computational chemistry and EPR simulation (since 2008, summer schools 8h per year)
  • Undergraduate practicals in inorganic chemistry (since 2010, 32h per year)
Research themes

My research activities concern the experimental and theoretical modeling of the structure, properties and reactivity of molecular architectures in the
field of bio-inorganic chemistry and having applications in biology and catalysis (organic radicals, metal complexes of transition, active sites of metalloproteins). Since 2015, I have been interested in molecular catalysts allowing the production of hydrogen electrochemically or photochemically. Computational chemistry is an important part of this research subject. By relying on tools of quantum chemistry, I aim in particular to: (i) a better understanding of the reaction mechanisms (ii) the prediction of the catalytic performances of the systems and (iii) the development of new synthetic targets.

References: Chem. Eur. J., 2022Chem. 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 a family 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, their performances would still benefit from being improved knowing that the key elements to understand, rationalize and improve their reactivity remain unknown. A first axis (pillar of this research theme) aims at continuing our work to predict, from a theoretical point of view, the catalytic performances of our bio-inspired complexes and to design, from an experimental point of view, more efficient molecular catalysts.

A second axis aims at including catalytic centers in a solid matrix, in order to make them stable and economically profitable electrodes for producing hydrogen by electrolysis in aqueous media. Our first results have showń the relevance of combining a molecular catalyst with a solid polymer matrix to develop efficient bio-inspired catalytic systems for the electrochemical and photochemical conversion of protons to hydrogen. We aim to design new innovative eco-compatible supported catalysts to solve the problem of finding new energy sources.

A last axis consists in the development of systems without noble metals for the photocatalytic production of hydrogen, thus allowing the conversion of solar energy into chemical energy. We will combine organic photosensitizers with inorganic catalysts capable of producing dihydrogen. We aim to design robust and flexible coupling devices capable of capturing light to deliver electrons to the catalyst and produce hydrogen. To do so, we will consider two different routes, namely the improvement of our photo-catalytic systems and the design of dyads as novel photocatalysts for light-initiated hydrogen production.


Funding : ANR JCJC, ANRT, DGA, Région Sud, IEA CNRS

Participants : Renaud Hardré, Bruno Faure, M. Réglier, Julien Massin

Collaborations : Company Rener, Athanassios Coutsolelos (Univ. Crete), Kalliopi Ladomenou (Univ. International Hellenic), Michel Sliwa (Univ. Lille), Vera Krewald (Univ. Darmstadt)

Publications : Chem. Eur. J., 2018 - Chem. Sus. Chem., 2019 - Dalton Trans., 2020 - RSC Adv., 2021 - Chem. Phys. Chem., 2022.


2) Oxygen activation: Structure-function studies of copper monooxygenases

Lytic Polysaccharide Monooxygenases (LPMOs) are copper metalloenzymes that catalyze the oxidative cleavage of recalcitrant polysaccharides such as cellulose, hemicellulose or chitin. LPMOs carry out the hydroxylation of a C-H bond on cellulose thanks to an active site composed of a copper, which leads to the rupture of the glycosidic chain. It should be noted that the glycosidic C-H bond hydroxylated by LPMO is very energetic (BDE > 95 kcal/mol) and many questions still remain about the mode of action, the reaction intermediates and the role of the particular coordination motif ("histidine-brace") on the catalytic properties of the metal ion. We wish to obtain structure-function relationships on this family of copper monooxygenases and to this end, a double approach combining experimental data and theoretical calculations is developed. Indeed, the precise description of the spectroscopic and electronic properties of the copper sites by quantum chemical methods is a prerequisite to analyze the experimental data, understand the mechanistic features and design bio-inspired catalysts. This project proposes to use both an experimental and theoretical approach to probe the structure and properties of copper enzymes. We develop a multidisciplinary approach combining biology, spectroscopy and quantum chemistry to interpret the electronic structure, redox and spectroscopic properties of these enzymes to better understand the properties and function of bioinorganic sites. Our strategy is applicable to predict the structure and properties of copper centers, which will lead to a better understanding of the enzymes and their reactivity.

Fundings : ANR/DFG, PHC Procope, PHC Procope +

Participants : A. Jalila Simaan, C. Decroos, M. Réglier

Collaborations : Sylvain Bertaina (IM2NP, Aix Marseille Univ.), Giuseppe Sicoli (LASIRE, Lille Univ.), Dimitrios Pantazis et Serena DeBeer (MPI Mülheim, Allemagne)

Publications : Chem. Phys. Chem., 2020Magnetochemistry, 2022Inorg. Chem., 2022.

Collaborations and groups


  • France, Grenoble : Carole Duboc (DCM), Vincent Artero (LCBM), Stéphane Torelli (LCBM)
  • France, Paris : Ally Aukauloo (ICMMO), Sébastien Blanchard (IPCM), Fabienne Peyrot (LCBTP)
  • France, Strasbourg : Marine Desage (ICS)
  • France, Marseille : Sylvain Bertaina (IM2NP)
  • Allemagne : Dimitrios Pantazis (MPI Mülheim), Michael Römelt (Univ. Bochum), Vera Krewald (Univ. Darmstadt)
  • USA : Naresh Dalal (Florida State Univ.)
  • Grèce : Athanassios Coutsolelos (Univ. Crete), Kalliopi Ladomenou (Univ. Hellénique Internationale)
  • Mexique : Ivan Castillo (UNAM)


  1. Soniya Ahammad, doctorante MRT 2020-2023, topic peptides and CO2 reduction, supervisor : O. Iranzo
  2. Marie Poisson, doctorante DGA 2021-2024, topic hydrogen, co-supervisor : R. Hardré
  3. Yongxing Wang, doctorant CSC 2021-2025, topiccopper enzymes and models, supervisor : J. Simaan
  4. Jana Mehrez, doctorante Région Sud 2022-2025, topic hydrogen, co-supervisor : R. Hardré
  5. Iris Wehrung, Ingénieure d'étude 2022-2023, topic hydrogen
  6. Michael Papadakis, postdoc RENER 2023-2024, topic hydrogen
Administrative responsabilities
  • Operational mamanger on the IM2NP plateforme of the Infranalytics IR (Infranalytics, since 2023)
  • Board member of the Quantum BioInorganic Chemistry society (QBIC, since 2023)
  • Board member of the Infrastructure Themosia (Themosia, since 2022)
  • Tresurer of the French EPR society (ARPE, since 2021)
  • Communication correspondent in the Infranalytics Research Infrastructure (Infranalytics, since 2021)
  • Co-responsible of South-East division of the French theoretical chemistry network (RFCT, since 2020)
  • Secretary of Magnetism and Magnetic Resonance group (MRM) of Physical Chemistry Division (MRM, since 2019)
  • Member of the conference organization committee of the Research Federation of Chemical Sciences of Marseille (FSCM, since 2015)
Scientific outreach efforts
  • Written press, newspaper La marseillaise, 29/10/2019 : La chimie quantique permet d’accélérer la démarche des chimistes
  • Article, journal Actualité chimique, September 2019 : Un duo gagant pour la catalyse redox
  • En direct des laboratoires from CNRS Chemistry: 09/14/2018 Des composés rédox-actifs pour booster la production d’hydrogène; 06/21/2018 Le rôle crucial du couple tyrosine/histidine dans la photosynthèse; 09/22/2016 La bio-inspiration au secours de la production d'hydrogène; 04/25/2016 Electrocatalyse et hydrogène : phase inorganique amorphe ou polymère de coordination ?; 12/14/2015 Vers une synthèse rationnelle d’aimants moléculaires
Publications (121)
Reference Graphical abstract HAL

Syntheses and Electrochemical and EPR Studies of Porphyrins Functionalized with Bulky Aromatic Amine Donors

Mary-Ambre Carvalho, Khalissa Merahi, Julien Haumesser, Ana Mafalda Vaz Martins Pereira, Nathalie Parizel, Jean Weiss, Maylis Orio, Vincent Maurel, Laurent Ruhlmann, Sylvie Choua, Romain Ruppert, Molecules, 2023, 28, 4405. <hal-04157648>

Multi-Electron Visible Light Photoaccumulation on a Dipyridylamine Copper(II)–Polyoxometalate Conjugate Applied to Photocatalytic Generation of CF 3 Radicals

Weixian Wang, Lise-Marie Chamoreau, Guillaume Izzet, Anna Proust, Maylis Orio, Sébastien Blanchard, Journal of the American Chemical Society, 2023, 145, 12136-12147. <hal-04165763>

Structural Features Governing the Metabolic Stability of Tetraethyl-Substituted Nitroxides in Rat Liver Microsomes

Aleksandra Rančić, Nikola Babić, Maylis Orio, Fabienne Peyrot, Antioxidants, 2023, 12, 402. <hal-03979927>

Highly Efficient Light‐Driven CO 2 to CO Reduction by an Appropriately Decorated Iron Porphyrin Molecular Catalyst

Aspasia Stoumpidi, Adelais Trapali, Marie Poisson, Alexandre Barrozo, Sylvain Bertaina, Maylis Orio, Georgios Charalambidis, Athanassios Coutsolelos, ChemCatChem, 2023. <hal-03980075>

A tetrathiafulvalene salt of the nitrite (NO2−) anion: investigations of the spin-Peierls phase

Loïc Soriano, Maylis Orio, Olivier Pilone, Olivier Jeannin, Eric Reinheimer, Nicolas Quéméré, Pascale Auban-Senzier, Marc Fourmigué, Sylvain Bertaina, Journal of Materials Chemistry C, 2023. <hal-04006059>

How Metal Nuclearity Impacts Electrocatalytic H2 Production in Thiocarbohydrazone-based Complexes

Michael Papadakis, Alexandre Barrozo, Léa Delmotte, Tatiana Straistari, Sergiu Shova, Marius Réglier, Vera Krewald, Sylvain Bertaina, Renaud Hardré, Maylis Orio, Inorganics, 2023, 11, 149. <hal-04061771>

Computational Insights of Selective Intramolecular O‐atom Transfer Mediated by Bioinspired Copper Complexes

Stefani Gamboa-Ramírez, Bruno Faure, M. Réglier, A. Jalila Simaan, Maylis Orio, Chemistry - A European Journal, 2022, e202202206. <hal-03789397>

Decoding the Ambiguous Electron Paramagnetic Resonance Signals in the Lytic Polysaccharide Monooxygenase from Photorhabdus luminescens

Rogelio Gómez-Piñeiro, Maria Drosou, Sylvain Bertaina, Christophe Decroos, A. Jalila Simaan, Dimitrios Pantazis, Maylis Orio, Inorganic Chemistry, 2022, 61, 8022-8035. <hal-03704221>

EPR Spectroscopy of Cu(II) Complexes: Prediction of g-Tensors Using Double-Hybrid Density Functional Theory

Maria Drosou, Christiana Mitsopoulou, Maylis Orio, Dimitrios Pantazis, Magnetochemistry, 2022, 8, 36. <hal-03862136>

Electron spins interaction in the spin-Peierls phase of the organic spin chain (o-DMTTF)2X (X = Cl, Br, I)

Loic Soriano, Olivier Pilone, Michael D. D Kuz'Min, Herve Vezin, Olivier Jeannin, Marc Fourmigué, Maylis Orio, Sylvain Bertaina, Physical Review B, 2022, 105. <hal-03578624>


Habilitation à diriger des recherches
Reference Graphical abstract HAL

Maylis Orio. Application des outils de la chimie quantique et apport de la spectroscopie de Résonance Paramagnétique Électronique pour la caractérisation structurale et dynamique d’Architectures Moléculaires. Chimie théorique et/ou physique. Université Lille1 - Sciences et Technologies, 2014. ⟨tel-01263182v2⟩