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Development of the SIBFA and GEM polarizable force fields

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RESEARCH INTERESTS
  • MOLECULAR MODELING


  • SECOND AND THIRD GENERATION POLARIZABLE MOLECULAR DYNAMICS DEVELOPPEMENT FOR METALS AND PROTEINS: SIBFA, AMOEBA and GEM FORCE FIELDS.

  • LIGAND FIELD THEORY

  • DENSITY FITTING (VARIATIONAL COULOMB FITTING)


  • BIOINORGANIC CHEMISTRY :
    AB INITIO/QMMM CALCULATIONS FOR COMPLEXE SYSTEMS
    AB INITIO Molecular Dynamics


  • THEORY OF INTERMOLECULAR FORCES

  • CHEMICAL BONDING ANALYSIS and ELECTRONIC LOCALIZATION (ELF, AIM)

  • MULTIREFERENTIAL AND RELATIVISTIC SYSTEMS


  • AB INITIO THEORY
Jean-Philip PIQUEMAL-Université Paris VI, Pierre et Marie Curie- Laboratoire de Chimie Théorique- Case Courier 137- 4, place Jussieu, 75252 Paris Cedex 05 (France)