The development of materials and devices at the nanoscale with pre-defined functionalities presents great challenges ranging from synthesis to self-assembly and up to characterization strategies. There is an increasing tendency to achieve  progress in the field by strongly complementing experimental work with computational modeling, harnessing the predictive power and atomic resolution of quantum simulations to describe molecular architectures at nanometer scales where functionalities are to be engineered. This workshop is expected to bring together researchers with experience in developing ab-initio quantum mechanical simulations and in applying them for tailoring the physical and chemical properties of nanoscale materials as well as to predict novel functionalities. The goal is to achieve a mutual understanding among researchers using different computational approaches of the capabilities of ab initio modelling and the relevant physical problems to which they may be applied.