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KATAN Claudine

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CNRS Researcher

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

Building 10B, Desk 219
Phone: +33 (0)

Professional experience

  • 1993-2002: CNRS Researcher, Groupe Matière Condensée et Matériaux, UMR6626, CNRS-Université de Rennes 1, France
  • 2002-2009: Chimie et Photonique Moléculaires, UMR6510, CNRS-Université de Rennes 1, France
  • 2009-2011: Fonctions Optiques pour les TélécommunicatiONs, UMR6082, CNRS-INSA de Rennes, France
  • Since 2012: Institut des Sciences Chimiques de Rennes, UMR 6226, CNRS-Université de Rennes 1, France


  • 2011: D. Sc. in Physics (Habilitation à diriger des recherches), University of Rennes 1, France
  • 1992: PhD in Physics, University of Strasbourg (IPCMS), France
  • 1984-1989: Undergraduate Studies in Condensed Matter Physics, University of Strasbourg, France

Scientific interest

On-going research: theoretical approaches - from modelling to state-of-the-art electronic structure calculations (DFT, TD-DFT)– for linear and non linear optical responses, such as two-photon absorption, of organic chromophores and for hybrid organic/perovskites semiconductors
Past interests: topology of electron densities (InteGriTy software); projector augmented wave method (PAW); molecular charge transfer crystals; neutral-to-ionic phase transitions; density matrix approaches for modelling non linear optical properties (PhD)


Non linear optics, NLO, Two-photon absorption, organic chromophores, hybrid organic/pervoskite, charge transfer crystals, topology of electron densities (AIM), electronic structure, quantum chemistry, computational chemistry, materials modelling, density functional theory (DFT), time-dependent density functional theory (TD-DFT)


  • 1989-1992: Associate Lecturer in Physics at University of Strasbourg
  • 1992-1993: Lecturer in Physics at University of Rennes
  • 1993-2002: Associate lecturer in Physics at University of Rennes

Selected publications

  • Electronic model for self-assembled hybrid organic/perovskite semiconductors: Reverse band edge electronic states ordering and spin-orbit coupling
    J. Even, L. Pedesseau, M.-A. Dupertuis, J.-M. Jancu, C. Katan
    Phys. Rev. B 2012, 86, 205301
  • Enhanced two-photon absorption of organic chromophores: theoretical and experimental and assessments
    F. Terenziani, C. Katan, E. Badaeva, S. Tretiak, M. Blanchard-Desce
    Adv. Mater. 2008, 20, 4641
  • On the accurate estimation of intermolecular interactions and charge transfer: the case of TTF-CA
    P. Garcia, S. Dahaoui, C. Katan, M. Souhassou,C. Lecomte
    Faraday Discuss. 2007, 135, 217
  • Theoretical investigation of the ground state properties of DMTTF-CA: a step toward the understanding of charge transfer complexes undergoing the neutral to ionic phase transition
    V. Oison, P. Rabiller, C. Katan
    J. Phys. Chem. A 2004, 108, 11049
  • Numerical computation of critical properties and atomic basins from three-dimensional grid electron densities
    C. Katan, P. Rabiller, C. Lecomte, M. Guezo, V. Oison, M. Souhassou
    J. Appl. Cryst. 2003, 36, 65
  • Intramolecular Electronic Redistribution Coupled to Hydrogen Bonding: An Important Mechanism for the “Neutral-to-Ionic” Transition
    V. Oison, C. Katan, C. Koenig
    J. Phys. Chem. A 2001, 105, 4300
  • First-Principles Study of the Structures and Vibrational Frequencies for Tetrathiafulvalene TTF and TTF-d4 in Different Oxidation States
    C. Katan
    J. Phys. Chem. A 1999, 103, 1407
  • First-principles molecular-dynamics simulations for neutral p-chloranil and its radical anion
    C. Katan, P. E. Blöchl, P. Margl, C. Koenig
    Phys. Rev. B 1996, 53, 12112
  • Theoretical description of two-photon phase conjugation in polar molecules
    C. Hoerner, J. P. Lavoine, A. A. Villaeys
    Phys. Rev. A 1993, 48, 1564

Publications referenced in HAL

View online : Complete bibliography