Within a multidisciplinary environment, the work in the Laboratory for the Computational Design and Synthesis of Functional Materials relies on a synergy in scientific, commercial and popularization activities, which allow us a productive platform for the professional development of younger colleagues at all levels of their careers.

The research interests of our laboratory are focused on several main topics: (1) the preparation of new supramolecular and hybrid systems with sensing characteristics through self-assembly processes and weak interactions in order to obtain highly-organized nano-structures with a controlled morphology and supramolecular chirality, (2) the design, synthesis and characterization of new sensing materials based on carefully substituted organic heterocyclic systems for the detection of metal cations and pH changes in different solvents, (3) the computational interpretation of the structure and properties of a large variety of organic, inorganic and biological systems, their catalytic activities and the underlying reaction mechanisms, with a particular focus on biological systems of the brain responsible for the development and progression of neurodegenerative diseases.

The laboratory was formed in 2021 by uniting the Computational Organic Chemistry and Biochemistry Group and several scientists from the Laboratory for Supramolecular Chemistry.