Transport of electrons in a single molecule junction is the simplest problem in the general
subject area of molecular electronics. In the past few years, this area has been extended to …

DFTB+ is a versatile community developed open source software package offering fast and
efficient methods for carrying out atomistic quantum mechanical simulations. By …

Rapid progress of nanotechnology requires developing novel theoretical methods to explain
complicated experimental results and predict new functions of nanodevices. Thus, for the …

We propose an ab initio Boltzmann transport approach taking into account magnon-phonon
scattering (MPS) and three-phonon scattering simultaneously to accurately evaluate the …

We describe a first-principles method for calculating electronic structure, vibrational modes
and frequencies, electron-phonon couplings, and inelastic electron transport properties of …

Within a phonon-assisted resonance level model we develop a self-consistent procedure for
calculating electron transport currents in molecular junctions with intermediate to strong …

An a priori computational method for determining intensities in inelastic electron tunneling
spectroscopy (IETS) is developed that allows simple, chemically intuitive propensity rules to …

We present a detailed description of the implementation of the non-equilibrium Green's
function (NEGF) technique on the density-functional-based tight-binding (gDFTB) simulation …

We present calculations of the elastic and inelastic conductance through three different
hydrocarbon molecules connected to gold electrodes. Our method is based on a …

Conspectus Organic/inorganic hybrid structures are most exciting since one can expect new
properties that are absent in either of their building blocks. They open new perspectives …