Ab-initio simulations of confined molecular systems and photo-dissociation dynamics (ABINITFOT)

Our research is aimed 1) at developing state-of-the-art ab-initio modelling for confined molecular systems, including: a) the stability and properties of new-generation metal and metal-oxide clusters (surface-supported and unsupported in air or solution) down to the subnanometer scale; b) quantum nuclear effects and delocalization in fluid clusters at low temperatures (e.g., helium nanodroplets) as well as quantum confinement effects in atomic and molecular clusters in nanostructures (e.g., carbon nanotubes); 2) at studying a) the dynamics of photodissociation processes in molecules and molecular radicals of atmospheric and astrophysical interest by means of quantum mechanical methods; b) the quantum control of photoinduced molecular processes by applying both weak and intense external optical fields. GLOBAL AREA: MATERIA