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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 poli-nuclear Clusters containing organic radicals and/or Transition Metals of the First and Second Transition Series, as well as Lanthanides.


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


  • Ab initio molecular dynamics applications to study the structural, electronic, and magnetic interactions between surfaces (metallic, magnetic, organic, etc)  and magnetic substrates.


Computational Chemistry

last update: 26-May-2020
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