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ROCQUEFELTE Xavier

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UR1 Professor

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

Building 10B, Desk 212
Phone: +33 (0) 2.23.23.48.65
Email: xavier.rocquefelte@univ-rennes1.fr

Education and professional experience

  • University of Rennes 1, Institut des Sciences Chimiques de Rennes, UMR CNRS 6226, France (2014-), Professor.
  • University of Nantes, France (2011), D. Sc. in Materials Science (Habilitation à diriger des recherches).
  • University of Nantes, Institut des Matériaux Jean Rouxel, UMR CNRS 6502, France (2005-2014), Assistant Professor.
  • University of Rennes 1, France (2004-2005), Assistant teaching and research position.
  • University of Nantes, Institut des Matériaux Jean Rouxel, UMR CNRS 6502, France (2002-2004), Postdoctoral fellow CNRS/Région (AUVIB program)
  • University of Louvain-La-Neuve, UCL, Belgium (2001-2002), Postdoctoral Marie-Curie fellow (COMELCAN project).
  • University of Nantes, Institut des Matériaux Jean Rouxel, UMR CNRS 6502, France (1998-2001), PhD thesis in Materials Science

Scientific skills

Theoretical Chemistry, Simulation of a wide variety of spectroscopies (NMR, XAS, XPS, EELS, IR/Raman), DFT modelling of magnetic, optical and electrochemical properties.

Keywords

Electronic structure, quantum chemistry, computational chemistry, materials modelling, density functional theory (DFT), materials magnetism, multiferroics, highly correlated systems, optical properties.

Teaching

  • Introduction to quantum chemistry
  • Molecular modelling, Solid-state theoretical chemistry
  • Chemistry, Thermodynamics, Crystallography…

Selected Publications

  • Theoretical Investigation of the Magnetic Exchange Interactions in Copper(II) Oxides under Chemical and Physical Pressures
    X. Rocquefelte, K. Schwarz, P. Blaha
    Sci. Rep. 2012, 2, 759
  • Room-temperature spin-spiral multiferroicity in high-pressure cupric oxide.
    X. Rocquefelte, K. Schwarz, P. Blaha, S. Kumar, J. van den Brink
    Nat. Commun. 2013, 4, 2511
  • Atomic Configuration of Nitrogen-Doped Single-Walled Carbon Nanotubes
    R. Arenal, K. March, C. P. Ewels, X. Rocquefelte, M. Kociak, A. Loiseau, O. Stéphan
    Nano Lett. 2014, 14, 5509
  • Unravelling the origin of the giant Zn deficiency in wurtzite type ZnO nanoparticles
    A. Renaud, L. Cario, X. Rocquefelte, P. Deniard, E. Gautron, E. Faulques, T. Das, F. Tessier, S. Jobic
    Sci. Rep. 2015, 5, 14592

Publications referenced in HAL