Computational Chemistry Laboratory

Understanding (and possibly solving) chemical problems, especially of industrial relevance, is our main activity. Our areas of interest range from clarifying structure/function relationships in organometallic compounds to unraveling the mechanics of homogeneous and heterogeneous catalysts at work. We are not shy to tackle systems of biological interest. In all cases we try to interact as much as possible with experimentalists. When unsatisfied with the available tools and/or models, we develop new ones.

Our expertise in catalysis covers topics from the homo- and co-polymerization of polar and classic olefins, to alkane and alkene metathesis, to the synthesis of fine chemicals, to energy related transformations, including H₂ production and CO₂ utilization, to development of molecular descriptors for correlating catalyst structure to catalytic behavior.

Our expertise in Biocomputing is essentially focused on rationalizing structure/function relationship in biomolecules, and on developing methods to analyze decoys from protein-protein docking simulations.

To tackle these challenges we employ the armory of tools known as computational chemistry, with a focus on static and dynamic approaches based on empirical force fields as well as on quantum mechanical methods, essentially density functional theory.