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  1. Single molecule magnets grafted on gold: magnetic properties from ab initio molecular dynamics

    Article • Journal of Materials Chemistry C, January 2015, Royal Society of Chemistry

    federico totti

  2. DFT magnetic characterization of a Fe4SMMs series: from isotropic exchange interactions to multi-spin zero field splitting

    Article • Journal of Materials Chemistry C, July 2014, Royal Society of Chemistry

    federico totti

  3. A periodic mixed gaussians–plane waves DFT study on simple thiols on Au(111): adsorbate species, surface reconstruction, and thiols functionalization

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    federico totti, Gopalan Rajaraman