Theoretical investigations of surface properties by means of first-principle calculations is
computationally a very demanding task and therefore linked with the availability of high …

In the interpretation of scanning-tunneling spectroscopy data on molecular nanostructures
the tunneling conductance is often assumed to be proportional to the local density of states …

We present a theoretical formalism specially suited for the simulation of scanning tunneling
microscopy (STM) images. The method allows for a realistic description of the STM system …

The influence of atomic vacancy defects at different concentrations on electronic properties
of MoS 2 and WS 2 monolayers is studied by means of Slater–Koster tight-binding model …

A parameter-free version of the recently developed driven Liouville-von Neumann equation
[T. Zelovich et al., J. Chem. Theory Comput. 10 (8), 2927–2941 (2014)] for electronic …

The electronic structure and transport property of a carbon chain between two graphene
nanoribbon leads are studied using an ab initio tight-binding (TB) model and Landauer's …

We apply our recently developed Green-function formalism for the simulation of scanning
tunneling microscopy (STM) images to the clean Rh (111) and the Rh (111)+ c (4× 2)− 2 S …

We present a first-principles approach for inelastic quantum transport calculations based on
maximally localized Wannier functions. Electronic-structure properties are obtained from …

We present an efficient and accurate computational approach to study phase-coherent
quantum transport in molecular and nanoscale electronics. We formulate a Green's-function …

High-resolution photoemission studies of the Mo (011) surface have allowed us to isolate
and to study the effects of the spin-orbit interaction on the surface electronic structure of Mo …