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LaMM Laboratorio di Magnetismo Molecolare

Research Activity

The main research interest of Federico Totti are:

  • Application of the Molecular Orbital theory in the Hartree-Fock and Kohn-Sham approximation to study the reaction mechanisms of isolated compounds containing transition metals or on surfaces.

     

  • Set-up of post-HF and DFT protocols to calculate excited states and magnetic interactions in Polinuclear Clusters containing organic radicals and/or Transition Metals of the First and Second Transition Series, as well as Lantanides.

     

  • Development of Force-Fields both for isolated and periodic systems.

     

  • Ab initio molecular dynamics applications to study the structural, electronic, and magnetic interactions betweeen surfaces and magnetic substrates.

Topic:

Computational Chemistry

     
    last update: 23-May-2017
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