Deriving molecular bonding from macromolecular self-assembly
  Macromolecules can form regular structures on inert surfaces. We have developed a combined empirical and modeling approach to derive the bonding. From experimental scanning tunneling microscopy (STM) images of structures formed on Au(111) by melamine, by PTCDA, and by a 2:3 mixture of the two, we determine the molecular bonding morphologies. Within these bonding morphologies and recognizing the distinction between cohesive and adhesive molecular interactions we simultaneously simulated different molecular structures using a lattice Monte Carlo method. Within these bonding morphologies there is a distinction between cohesive and adhesive molecular interactions. We have simulated different molecular structures using a lattice Monte Carlo method. 
Fabien Silly, Ulrich K. Weber, Adam Q. Shaw, Victor M. Burlakov,   Martin R. Castell, G. A. D. Briggs, and David G. Pettifor