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LaMM Laboratorio di Magnetismo Molecolare

Computational Chemistry

Computational Chemistry LaMM
The LAMM’s Computational branch interests focus on the electronic structure of inorganic systems.

A miscellany of computational methods (MM, DFT, post-HF) are applied to a range of problems involving transition- and lanthanides-metal chemistry in isolated, bulk, and hybrid phases (surfaces and SAM): electronic structure, magnetic properties, and reactivity.

Our work mainly involves very close interactions with the experimental LAMM’s branches and national/international research groups.


The role of anharmonic phonons in under-barrier spin relaxation of single molecule magnets (2017)

Toward Mesoscale Properties of Self-Assembled Monolayers of SMM on Au(111): An Integrated Ad Hoc FF and DFT Study

Single molecule magnets grafted on gold: magnetic properties from ab initio molecular Dynamics

Nat. Commun., 2017 J. Phys. Chem. C, 2016
J. Mater. Chem. C, 2015




Federico Totti (Principal Investigator)

Guglielmo Fernandez Garcia (PhD student)

Matteo Briganti (PhD student)

Sara Giachetti (Technician)

last update: 13-July-2017
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