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.

Topic:

Computational Chemistry