current research work

Current research may be divided in four different areas: Computational Thermochemistry, Computational Organic Chemistry, Materials Science and Gemini Surfactants.

Material Science

This subs-section is devoted to the understanding of the chemistry of metal oxides at the molecular level (especially alumina and magnetite). Different studies were/are performed in order to obtain more details about:

# Al2O3(0001) and Fe2O3(0001) surface relaxation
# metals (Pd, Ir, Rh, Co) adsorbed on alumina
# oxygen vacancies on bulk and surface alpha-Al2O3
# metal-substrate bonding mechanism

Thermochemistry (Organic and Inorganic compounds)

This subs-section is devoted to computational studies concerning the thermodynamic properties of different families of compounds. These may divided in two classes, organic or inorganic. The former class is composed by amines, phenol derivatives, piperidines, quinoxalines, etc. Inorganic structures are mainly transition metal complexes. The gas-phase thermodynamic properties calculated are enthalpies of formation, (O-H, N-H, N-O, M-S, M-O, etc.) enthalpies of dissociation, proton affinities, electron affinities, ionization potentials, etc.

Organic Chemistry

Density functional theory has been applied successfully to organic chemistry problems. The calculations yield important information that was used to explain/support experimental results. For example, this was useful on the understanding of different experimental yields coming from the reaction of aminoacids with similar sulfonamide-derived compounds.

Gemini Surfactants

This kind of surfactants offer new major advantages over conventional amphiphiles but there is a regrettable lack of systematic studies on their thermodynamic and strutural properties. This is the main topic that incited us to perform a combined experimental and computational study on this kind of compounds. From the experimental side, this involves the synthesis and caractherization of these molecules. In parallel, both ab-initio and classical methods will be employed to obtain further information about the structure of single surfactant molecules. Moreover, detailed studies will be performed for larger systems and in some cases we hope to study systems that resemble stable vesicles or cylindrical micelles. These studies will be carried out in the gas-phase and in water solution.