The main goal of this PhD thesis has been providing a computational support to the development of new or better performing catalysts, leading to the synthesis of new materials. In this context, it is worth remembering that ...

The rule of the interface in systems including polymer composites and block-­‐ copolymer interacting with biomembrane has been investigated by computational approach. In particular, for the polymer composite investigatio ...

The eld of computer simulations has developed into a very important branch of science providing a guess at the interactions between molecules to obtain predictions of properties as accurate as required, subject to ...

This PhD thesis is framed in the European project CUSTOM, which aims to develop a small size device able to detect drug precursors molecules in the air, even when they are just in traces. The project is part of the European ...

The research activity, described in this Ph. D. thesis, was dedicated to the development of a novel carbon black (CB) primary particle model, with accurate morphology, to be used in coarse-grained (CG) molecular dynamics ...

Nanoporous-crystalline (NC) forms, i.e. crystalline structure presenting nanocavities or nanochannels inside the crystalline lattice, are possible only for two polymers, both commercially available: syndiotactic polystyrene ...

The steric and the electronic environment are the fundamental parameters that define the catalytic properties of any active site. For late transition metal catalysts, they determine polymer molecular weight and branching ...

Crystalline phases are extremely relevant for properties and applications of many polymeric materials. In fact, their amount, structure and morphology constitute the main factors controlling physical properties of fibers, ...

Tires are annually manufactured in more than one billion of artefacts and the ever increasing demand is on the basis of the efforts in finding new solutions for more performant, sustainable and durable products. This PhD ...

Protein-protein interactions are at the basis of many of the most important molecular processes in the cell, which explains the constantly growing interest within the scientific community for the structural characterization ...