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This is the website of the Computational Chemistry Group at the Federal University of Piauí, affiliated to the Chemistry Department and the Graduate Program in Chemistry of this institution.

​Our group uses computational chemistry tools, especially Density Functional Theory, to explain experimental phenomena as well as offer paths for optimizing phenomena.

The group is mainly dedicated to problems related to catalysis, more specifically organometallic catalysis. Our  principal approach to these problems is the exploration of potential energy surface, followed by kinetic and thermodynamic study of the reaction in focus.