Computational Chemistry Laboratory


Welcome to the Cavallo Group


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.

Latest News

06 March, 2024

New paper on Nature Communications accepted!

Congratulations to Rafia for her new paper on Nature Communications!

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06 March, 2024

New paper on Materials Horizons accepted!

Congratulations to Stefan for his new paper on Materials Horizons !

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25 February, 2024

New paper on Advanced Energy Materials accepted!

Congratulations to Zhen for his new paper on Advanced Energy Materials!

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