Carbocatalysis exploits the nature of the active sites on carbon nano-materials in catalyzing organic reaction.
Computational investigations aim to unveil the reaction mechanism and the role of the active sites in the catalytic process.
Full QM and hybrid QM/MM approaches are employed.
External Electric Fields (EEFs) are employed as catalysts to govern classical organic reactivity.
Our computations endeavor to describe how the effect of EEFs modifies the reaction mechanism and the stereochemical outcome. Because of the nature of the process, full QM approaches are used.
Biocatalysis involves enzymes are catalysts.
Our computational investigations describe the catalyzed reaction mechanism and unveil the role of the protein residues, in particular those belonging to the catalytic site.
Full QM and hybrid QM/MM approaches are employed.
Metal Catalysis exploits the properties of a metal atom in catalyzing an organic reaction.
Computational investigations unveil the role of the metal, its coordination pattern and the catalyzed reaction mechanism. Full QM approaches are generally chosen to study this type of reactivity.
In Organo catalysis, organic molecules, for istance proline, can be used to catalyze the formation of new bonds.
Computational investigations aim to decipher the role of the organic molecule and the catalyzed reaction mechanism. Depending on the size of the system, QM or QM/MM approaches are used.