Theory and Computational Catalysis

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At the Departement of physics chemistry theory and modeling, part of the Charles Gerhardt's Institut of Montpellier we specialize in surface science and computational catalysis and cover the following research topics:

* Structure, chemical order and reactivity of nanoalloys: From the vacuum to the reaction conditions.
* Supported nanoparticles: Structure, metal/oxide support interactions, reaction profiles

METHODS:



- Ab-initio quantum methods in Material Science and DFT calculations

- Monte Carlo numerical simulations

-Ab-inito Molecular Dynamics



Short animated movie explaining one of our main subjects