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Dr. Maylis Orio's picture
Aix Marseille Université, iSm2 UMR CNRS 7313, Service 342
Campus Scientifique de 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     HDR:
Accreditation to supervise researchers, 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)
  • 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.

Collaborations and groups


  • France, Grenoble : Carole Duboc (DCM) et Stéphane Torelli (LCBM)
  • France, Strasbourg : Marine Desage-El Murr (ICS)
  • Germany : Dimitrios Pantazis (MPI Mulheim) and Michael Römelt (University of Bochum)
  • USA : Naresh Dalal (Florida State University)
  • Greece : Athanassios Coutsolelos (University of Crete)
  • Mexico : Ivan Castillo (UNAM)


  1. Rogelio Gomez, PhD candidate MRT 2018-2021
  2. Stefani Gamboa, PhD candidate ANR 2019-2022
  3. Michael Papadakis, PhD candidate Cifre 2019-2023
  4. Alexandre Barrozo, postdoctorate ANR 2019-2023
  5. Soniya Ahammad, PhD candidate MRT 2020-2023
Administrative responsabilities
  • 2021 - today   Tresurer of the French EPR society (ARPE) - elected.
  • 2020 - today   Co-responsible of South-East division of the French theoretical chemistry network  (RFCT)
  • 2019- today    Secretary of Magnetism and Magnetic Resonance group (MRM) of Physical Chemistry Division (DCP)
  • 2018 - today   Founding member of the Quantum BioInorganic Chemistry society (QBIC)
  • 2016 - 2020   Vice-president of the French EPR society (ARPE) - elected.
  • 2012 - 2016   Member of the administration council of the French EPR society (ARPE) – elected.
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 (102)
Reference Graphical abstract HAL

Successes, challenges, and opportunities for quantum chemistry in understanding metalloenzymes for solar fuels research

Maylis Orio, Dimitrios Pantazis, Chemical Communications, 2021, 57, 3952-3974. <hal-03411777>

Electrochemical, Spectroscopic, and Computational Investigation of a Series of Polypyridyl Ruthenium(II) Complexes: Characterization of Reduced States

Nicolas Queyriaux, Charlène Esmieu, Arvind Gupta, Laure Vendier, Sascha Ott, Maylis Orio, Leif Hammarström, European Journal of Inorganic Chemistry, 2021, 2021, 1263-1270. <hal-03202765>

Unraveling the catalytic mechanisms of H 2 production with thiosemicarbazone nickel complexes

Alexandre Barrozo, Maylis Orio, RSC Advances, 2021, 11, 5232-5238. <hal-03135551>

Catalytic Reduction of Oxygen by a Copper Thiosemicarbazone Complex

Tatiana Straistari, Adina Morozan, Sergiu Shova, Marius Réglier, Maylis Orio, Vincent Artero, European Journal of Inorganic Chemistry, 2020, 2020, 4549-4555. <hal-03028649>

Comparison of density functional and correlated wave function methods for the prediction of Cu(II) hyperfine coupling constants

Rogelio Gómez‐piñeiro, Dimitrios Pantazis, Maylis Orio, ChemPhysChem, 2020, 21, 2667-2679. <hal-03411757>

Electron Spin Resonance of Defects in Spin Chains— o-(DMTTF)2X: A Versatile System Behaving Like Molecular Magnet

Loic Soriano, Julian Zeisner, Vladislav Kataev, Olivier Pilone, Marc Fourmigue, Olivier Jeannin, Herve Vezin, Maylis Orio, Sylvain Bertaina, Applied Magnetic Resonance, 2020, 51, 1307-1320. <hal-02999563>

Unexpected rapid aerobic transformation of 2,2,6,6-tetraethyl-4-oxo (piperidin-1-yloxyl) radical by cytochrome P450 in the presence of NADPH: Evidence against a simple reduction of the nitroxide moiety to the hydroxylamine

Nikola Babić, Maylis Orio, Fabienne Peyrot, Free Radical Biology and Medicine, 2020, 156, 144-156. <hal-02895031>

Neutral Lipophilic Palladium(II) Complexes and their Applications in Electrocatalytic Hydrogen Production and C-C Coupling Reactions

Olesea Cuzan-Munteanu, Dumitru Sirbu, Michel Giorgi, Sergiu Shova, Elizabeth Gibson, Marius Réglier, Maylis Orio, Luísa Martins, Andrew Benniston, European Journal of Inorganic Chemistry, 2020, 2020, 813 - 822. <hal-03009779>

Tuning Inner-Sphere Electron Transfer in a Series of Copper/Nitrosoarene Adducts

Mohammad Askari, Farshid Effaty, Federica Gennarini, Maylis Orio, Nicolas Le Poul, Xavier Ottenwaelder, Inorganic Chemistry, 2020, 59, 8678 - 8689. <hal-02490219>

Ligand-based electronic effects on the electrocatalytic hydrogen production by thiosemicarbazone nickel complexes

Michael Papadakis, Alexandre Barrozo, Tatiana Straistari, Nicolas Queyriaux, Anisa Putri, Jennifer Fize, Michel Giorgi, Marius Réglier, Julien Massin, Renaud Hardré, Maylis Orio, Dalton Transactions, 2020, 49, 5064-5073. <hal-02877733>


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⟩