Computations on non-covalent assemblies: Supramolecular organization and transport properties

The aim of this Thesis is to rationalize, from a theoretical perspective, the structural, electronic, optical and transport properties of different electroactive non-covalent assemblies of special relevance in the field of organic electronics. The ultimate goal is to establish valuable supramolecular structure-property relationships. In particular, this Thesis is focused on three types of systems: hole transporting materials (HTM), donor–acceptor supramolecular complexes and supramolecular polymers. For each system, the spotlight has been put on different relevant electronic processes. In the first part, the structural organization of several supramolecular polymers is studied. In particula…