Chimie Théorique Inorganique

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CNRS Researcher
Head of the group

Institut des Sciences Chimiques de Rennes UMR 6226
Université de Rennes 1
Campus de Beaulieu
35042 Rennes, France

Building 10B, Desk 218
Phone: +33 (0)

Education and professional experience

  • University of Rennes 1, France (2012), D. Sc. in chemistry (Habilitation à diriger des recherches)
  • University of Rennes 1, Institut des Sciences Chimiques de Rennes, UMR CNRS 6226, France (2011-), CNRS Research Fellow
  • Ecole Normale Supérieure de Lyon, Laboratoire de Chimie, UMR CNRS 5182, France (2005-2011), CNRS Research Fellow
  • University of Bonn, Bonn, Germany (2004-2005), M. Reiher’s group, post-doctoral fellow
  • University of Erlangen-Nurnberg, Erlangen, Germany and State University of New York at Buffalo, Buffalo, USA (2003-2004), J. Autschbach’s group, post-doctoral fellow
  • University of Rennes 1, France (1999-2002), PhD in theoretical chemistry

Scientific interests

Theoretical study based on quantum chemical methodologies such as ab initio wavefunction-based methods (CASSCF, CASPT2, DDCI) and density functional theory (DFT) of magnetic and optical properties: i) magnetic exchange coupling and anisotropy parameters in polynuclear magnetic compounds, ii) spin transition phenomenon, iii) absorption and emission properties of organic chromophores and lanthanide complexes.


Electronic structure, quantum chemistry, computational chemistry, materials modelling, density functional theory (DFT), wavefunction theory (WFT), CI methods, TD-DFT, molecular magnetism, spin crossover, optical properties, organic chromophores, lanthanide complexes.


Introduction to density functional theory (DFT), Introduction to quantum chemistry

Selected Publications

  • Magnetic Poles Determinations and Robustness of Memory Effect Upon Solubilization in a DyIII-based Single Ion Magnet
    T. T. da Cunha, J. Jung, M.-E. Boulon, G. Campo, F. Pointillart, C. L. M. Pereira, B. Le Guennic, O. Cador, K. Bernot, F. Pineider, S. Golhen, L. Ouahab
    J. Am. Chem. Soc. 2013, 135, 16332
  • Magnetic Memory in an Isotopically Enriched and Magnetically Isolated Mononuclear Dysprosium Complex
    F. Pointillart, K. Bernot, S. Golhen, B. Le Guennic, T. Guizouarn, L. Ouahab, O. Cador
    Angew. Chem. Int. Ed. 2015, 54, 1504
  • Polarized Neutron Diffraction to Probe Local Magnetic Anisotropy of a Low-Spin Fe(III) Complex
    K. Ridier, A. Mondal, C. Boilleau, O. Cador, B. Gillon, G. Chaboussant, B. Le Guennic, K. Costuas, R. Lescouëzec
    Angew. Chem. Int. Ed. 2016, 55, 3963
  • Divalent thulium triflate: a structural and spectroscopic study
    M. Xémard, A. Jaoul, M. Cordier, F. Molton, O. Cador, B. Le Guennic, C. Duboc, O. Maury, C. Clavaguéra, G. Nocton
    Angew. Chem. Int. Ed. 2017, 56, 4266
  • Magnetic memory from site isolated Dy(III) on silica materials
    F. Allouche, G. Lapadula, G. Siddiqi, W. W. Lukens, O. Maury, B. Le Guennic, F. Pointillart, J. Dreiser, V. Mougel, O. Cador, C. Copéret
    ACS Cent. Sci. 2017, 3, 244

Publications referenced in HAL