The properties of surface molecules of bulk crystals, fractional monolayers, monolayers and bilayers of molecules deposited on heterogeneous substrates such as graphite, and small two- and three-dimensional molecular clusters will be calculated using multi-dimensional optimization techniques, Monte-Carlo, lattice dynamics, Green's function, and mean field approximations. These techniques will be applied to a variety of molecular systems. Among the properties to be calculated are the surface structures and orientations, magnetic order, surface specific heats, r.m.s. translational and orientational fluctuations of surface and adlayer molecules about equilibrium, surface phonon, libron, magnon and vibron modes, entropies, structural, orientational, magnetic, and melting phase transitions, wetting and non-wetting phenomena, and surface binding and adsorption energies. The relationship between these properties and their bulk analogues will be elucidated.
