Showing 1–20 of 29 results
/ Date/ Name
Sep 7, 2010First-principles calculations of graphene nanoribbons in gaseous environments: Structural and electronic propertiesFeb 25, 2010Trends in Metal Oxide Stability for Nanorods, Nanotubes, and SurfacesJan 11, 2005Molecular transport calculations with Wannier functionsNov 3, 2004Partly Occupied Wannier FunctionsNov 3, 2004Conduction Mechanism in a Molecular Hydrogen ContactDec 7, 2005Electron transport in a Pt-CO-Pt nanocontact: First-principles calculationsMay 14, 2001Mechanical properties and formation mechanisms of a wire of single gold atomsJan 8, 2010Fully selfconsistent GW calculations for moleculesJun 9, 2005Bayesian Error Estimation in Density Functional TheoryNov 23, 2004Interference and k-point sampling in the supercell approach to phase-coherent transportMay 9, 1994Construction of transferable spherically-averaged electron potentialsFeb 11, 1999Atomic-scale simulations of nanocrystalline metalsApr 29, 2010Designing multifunctional chemical sensors using Ni and Cu doped carbon nanotubesJan 14, 2010Computational Design of Chemical Nanosensors: Metal Doped Carbon NanotubesDec 7, 1998Atomic-scale modeling of the deformation of nanocrystalline metalsNov 9, 2004A real-space grid implementation of the Projector Augmented Wave methodDec 16, 2009Graphene on metals: a Van der Waals density functional studyMay 20, 2009Inelastic Scattering in Metal-H2-Metal JunctionsJun 14, 2006Fermi level alignment in molecular nanojunctions and its relation to charge transferFeb 20, 2007Avalanche Size Scaling in Sheared Three-Dimensional Amorphous Solid