Theoretical Chemistry
The research in Theoretical Chemistry is related to the use of computational methods based on classical and quantum mechanics to study:
- the antioxidant capacity of organic compounds, comprising kinetic and thermodynamic aspects, in the antioxidant action mechanism of these compounds.
- the interaction of organic molecules with enzymatic sites, aiming to elucidate the importance of each amino acid residue in the active site of the enzyme aiming to set diagnostic criteria to predict the pharmacological potential of the investigated molecule for a specific disease.
- the solute-solvent interactions in ionic liquids and eutectic solvents to understand the transport properties of ions in these solvents.
- the interaction of organic molecules with metallic surfaces in order to understand the action of organic molecules in the inhibition of metallic corrosion in an aqueous medium. • the physical and chemical properties of materials that have potential to be applied as catalysts for a specific reaction.
