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Computational modeling with quantum-mechanical methods applied to the following research areas:
Heterogeneous catalysis. Functionalization of inorganic silica-based materials and subsequent attachment of organometallic catalysts. (MULTI2HYCAT PROJECT https://www.multi2hycat.eu)
Biomaterials. Hydroxyapatite and its carbonated analogous are relevant as biomaterials being the main constituent of bones and teeth. A number of papers devoted to model the interaction of small biomolecules with the hydroxyapatite surfaces have been published. Work on bioglasses, both bulk and surface, is also addressed.
Silica. The surfaces of both amorphous and crystalline phases have been simulated, including mesoporous MCM41, particularly relevant as drug delivery system. Adsorption processes of small drug molecules, such as ibuprofen, as well as the functionalization of the surface with organic moieties useful for successive interaction with peptides have also been addressed.
Hydrogen storage. Thermodynamical properties of light metal hydrides and fluorides have been computed, especially considering the M-H-F mixed systems, to find the best material for hydrogen storage in automotive applications.
Prebiotic and astrochemistry. This is a new project devoted to study the role, as catalysts, that olivine surfaces (Mg/Fe silicates) may have played for the formation of molecular hydrogen in an astrochemical context.