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.