Theoretical Methods -- Hydrogen-Bonding Templates in the Gas Phase -- Molecules on the Au(111) Surface -- Influence of Dynamics of Melamine with Au Ad-Atom on the Au(111) Surface on Self-Assembled Structures: Bright Spots -- Modelling of DNA Derivatives and Comparison with Experimental Results.

Manuela Mura's thesis is devoted to ab initio studies of self-assembled organic molecules on a gold surface. This area of research is particularly vibrant because of the various applications such studies have in nanoscience and surface chemistry and physics. In this thesis Manuela Mura uses theory to suggest atomistic models for the observed assemblied and she proposes an assembly mechanism. The methods and results developed as part of this work will be of wide interest to physicists and chemists working on the assemblies of organic molecules on crystal surfaces.