Showing 1–20 of 30 results
/ Date/ Name
Jan 8, 2010Fully selfconsistent GW calculations for moleculesFeb 28, 2011Renormalization of Optical Excitations in Molecules near a Metal SurfaceJan 27, 2011First-principles many-body calculations of electronic conduction in thiol- and amine-linked moleculesFeb 5, 2021Recent Progress of the Computational 2D Materials Database (C2DB)Nov 23, 2004Interference and k-point sampling in the supercell approach to phase-coherent transportSep 26, 2007Benchmark density functional theory calculations for nano-scale conductanceApr 29, 2010Designing multifunctional chemical sensors using Ni and Cu doped carbon nanotubesJan 14, 2010Computational Design of Chemical Nanosensors: Metal Doped Carbon NanotubesMay 29, 2023High-throughput search for triplet point defects with narrow emission lines in 2D materialsJan 17, 2020A library of ab initio Raman spectra for automated identification of 2D materialsDec 16, 2009Graphene on metals: a Van der Waals density functional studyApr 24, 2012Image-charge induced localization of molecular orbitals at metal-molecule interfaces: Self-consistent GW calculationsSep 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 calculationsJan 14, 2010Influence of O2 and N2 on the conductivity of carbon nanotube networksJun 27, 2011Dispersive and Covalent Interactions Between Graphene and Metal Surfaces from the Random Phase Approximation