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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.


IN EVIDENCE:

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

 

Team:

 

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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