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The Molecular Materials Theoretical Chemistry (MolMatTC) group is devoted to the modelling of (supra)molecular materials, hybrid organic/inorganic crystals and biological systems by using state-of-the-art computational chemistry techniques. In a broad perspective, our main aim is to extract valuable relationships between the molecular, supramolecular and crystalline structures and the functionality of the material or biological system (e.g., enzymes) for the design of next-generation electroactive systems for energy conversion and plastic-degrading biocatalysts. The MolMatTC group is led by three PIs (Enrique Ortí, Juan Aragó and Joaquín Calbo) and is integrated by an assistant professor (Angelo Giussani) and a very dynamic group of Postdoc researchers, PhD students and master/undergraduate students.
