Computations for the Nano-Scale

I. Surface physics and self-assembled monolayers.- 1) Mesoscopic ordering from elastic and electrostatic interactions at surfaces.- 2) Chemical potential dependence of surface energetics.- 3) Surface resistivity and atomic scale friction.- 4) Local probe investigation of self-assembled monolayers.- 5) Monte Carlo studies of the microscopic properties of organic thin films.- 6) First-principles studies of semiconductor surfaces: reconstruction and dissociative chemisorption.- II. Aggregates and processes at interfaces.- 7) Simulations of materials: clusters and interfacial junctions.- 8) Stability, structure and melting of copper clusters.- 9) Structure and dynamics of confined fluids.- 10) Mechanical and electrical properties of metallic contacts.- III. Chemistry and molecular electron transfer.- 11) Molecular and supramolecular self-assembly processes.- 12) First-principles calculations of organometallic compounds.- 13) Electron transport through organic molecules with applications to molecular devices.- 14) Experimental long-range electron transfer and molecular switch.- IV. Scanning probes: STM and AFM.- 15) Adsorption and STM imaging of organic molecules from first principles.- 16) A continuum model for force microscopy force curve data.- 17) Moving an adsorbate with the tip apex of a scanning probe microscope: a comparative study of the Xe-Cu(110) and Au-NaCl(l00) systems.- 18) Dissociation of individual molecules with a STM.- V. Mesoscopic electron transport.- 19) Computation of quantum-transport properties by random-matrix theory.- 20) Effect of the electromagnetic environment on single charge tunneling.- 21) Single-electron tunneling through an ultra-small metal particle.- 22) Electron transport in open quantum systems.