203 citations · 1.1k across the 30 of their papers we have counts for
7 papers · 1 filter
Smart local orbitals for efficient calculations within density functional theory and beyond
G. Gandus, A. Valli, D. Passerone +1
Localized basis sets in the projector augmented wave formalism allow for computationally efficient calculations within density functional theory (DFT). However, achieving high nume…
Quantum interference effects in electron transport through nitrobenzene with pyridil anchor groups
Robert Stadler
We present density functional theory (DFT) based non-equilibrium Green's function (NEGF) calculations for the conductance through a nitrobenzene molecule, which is anchored by pyri…
Towards a theoretical description of molecular junctions in the Coulomb blockade regime based on density functional theory
R. Stadler, V. Geskin, J. Cornil
Non-equilibrium Greens function techniques (NEGF) combined with Density Functional Theory (DFT) calculations have become a standard tool for the description of electron transport t…
An ab initio study of a field-induced position change of a C60 molecule adsorbed on a gold tip
R. Stadler, S. Kubatkin, T. Bjornholm
Recent I/V curve measurements suggest that C60 molecules deposited in gold nanojunctions change their adsorption configuration when a finite voltage in a 2-terminal setting is appl…
Fermi level alignment in single molecule junctions and its dependence on interface structure
Robert Stadler
The alignment of the Fermi level of a metal electrode within the gap of the highest occupied and lowest unoccupied orbital of a molecule is a key quantity in molecular electronics.…
Fermi level alignment in molecular nanojunctions and its relation to charge transfer
R. Stadler, K. W. Jacobsen
The alignment of the Fermi level of a metal electrode within the gap of the hi ghest occupied (HOMO) and lowest unoccupied orbital (LUMO) of a molecule is a key quantity in molecul…