Functional molecular materials: Modelling structure, optical properties, intermolecular interactions

In the past few years we have investigated structural, electric and photo-physical properties of several molecular systems forming the building blocks of functional molecular materials, and we paid increasing attention to the effects that condensed phase and structured environments can have on the properties of the material. Here we present an overview of our most recent achievements concerning the modelling of properties of several classes of organic functional molecules. The results presented comprise the prediction of optical properties of 2D and 3D carbon rich materials (models for defected graphite, hetero-fullerenes), studies on reactivity, dynamics and aggregation of polyphenylene dendrimers including their ability to encapsulate gas molecules, predictions of photo-physical properties of molecular switches, linear, non-linear electric responses and optical properties of polar chromophores and dyes for organic electric memory devices.