The group's research activity focuses on the theoretical characterisation of the structural, electronic and self-assembly properties of molecular systems that act as electroactive/photoactive materials in Molecular Electronics devices (light emitting devices, photovoltaic cells, sensors, etc.). Since the performance of such devices is highly dependent on the physical processes taking place in the active layer (light absorption/emission, charge injection, charge and exciton transport, charge separation, etc.), a thorough understanding of the relationship between the constituent molecule structure of the active layer and its properties is crucial to understand the device performance and to design new materials to improve its performance. Quantum-chemical calculations are particularly useful for establishing structure-property relationships, for predicting the supramolecular organisation of molecules in the material, and for determining optical and charge and energy transport properties.

In particular, the group has worked extensively on the following types of molecular materials:

1) Macrocyclic compounds: porphyrins and phthalocyanines.
2) Conductive polymers: pi-conjugated polymers.
3) Pi-conjugated oligomers: aromatic oligothiophenes and quinoids.
4) Pi-conjugated donor/acceptor compounds: electron- and hole-bearing materials.
5) Fullerenes and supramolecular associates of fullerenes and nanotubes.
6) Electroluminescent systems: transition metal ion complexes.
7) Electroactive supramolecular polymers: structure, optical and transport properties.
8) Organic semiconductors: charge and energy transport properties.
9) Metal-organic networks (MOFs): structure and conductive properties.
10) Perovskite solar cells: organic electron/hole carriers and properties.

• University education
• Other research and experimental development on natural sciences and engineering