Ab initio computational methods for electronic transport in nanoscaled systems are an
invaluable tool for the design of quantum devices. We have developed a flexible and …

The extended metal atoms chains (EMACs) constitute a diverse group of molecules differing
in both length and identity of the constituent metal ions. They therefore present important …

One of the most topical and promising areas in present-day physics is the study of the
physical properties of metallic few-atom contacts, which are attractive not only for their …

The formation dynamics of stable gold (Au) wires of single-atom width during tensile
deformation of the nanometer-sized Au contacts was observed in situ at room temperature …

Forming atomic-scale contacts with attractive geometries and material compositions is a
long-term goal of nanotechnology. Here, we show that a rich family of bimetallic atomic …

We present a set of benchmark calculations for the Kohn-Sham elastic transmission function
of five representative single-molecule junctions. The transmission functions are calculated …

Intensive research on fullerenes, nanoparticles, and quantum dots in the 1990s led to
interest in nanotubes and nanowires in subsequent years. Handbook of Nanophysics …

Conductance histograms are a valuable tool to study the intrinsic conduction properties of
metallic atomic-sized contacts. These histograms show a peak structure, which is …

The role of exchange-correlation effects in nonequilibrium quantum transport through
molecular junctions is assessed by analyzing the IV curve of a generic two-level model …

In the field of molecular electronics, an intimate link between the delocalization of molecular
orbitals and their ability to support current flow is often assumed. Delocalization, in turn, is …