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We investigate transport of spinless fermions through a single site dot junction of M one-dimensional quantum wires. The semi-infinite wires are described by a tight-binding model. Each wire consists of two parts: the non-interacting leads…

Electron transport is theoretically investigated in a molecular device made of anthracene molecule attached to the electrodes by thiol end groups in two different configurations (para and meta, respectively). Molecular system is described…

We derive an expression for the 4-point conductance of a general quantum junction in terms of the density response function. Our formulation allows us to show that the 4-point conductance of an interacting electronic system possessing…

Non-equilibrium Green's functions (NEGF) formalism combined with extended Huckel (EHT) and charging model are used to study electrical conduction through single-molecule junctions. Analyzed molecular complex is composed of asymmetric…

We investigate the heat conduction properties of molecular junctions comprising anharmonic interactions. We find that nonlinear interactions can lead to novel phenomena: it negative differential thermal conductance and heat rectification.…

The influence of the charging effects on the transport characteristics of a molecular wire bridging two metallic electrodes in the limit of weak contacts is studied by generalized Breit-Wigner formula. Molecule is modeled as a quantum dot…

The function of nano-scale devices critically depends on the choice of materials. For electron transport junctions it is natural to characterize the materials by their conductance length dependence, $\beta$. Theoretical estimations of…

We discuss how to apply many-body methods to correlated nanoscopic systems, and provide general criteria of validity for a treatment at the dynamical mean field theory (DMFT) approximation level, in which local correlations are taken into…

Hydrogen contamination in Josephson junctions is a potential source of device-to-device variability and two-level-system loss in superconducting qubits. In this work, we investigate hydrogen incorporation in oxidized aluminum barriers by…

Intermetallic semiconductors with the cubic Half-Heusler structure (XYZ) have excellent thermoelectric properties. This has been attributed to the high degeneracy of the carrier pockets in the band structure, but large differences are found…

An analytic approach to the electron transport phenomena in molecular devices is presented. Analyzed devices are composed of organic molecules attached to the two semi-infinite electrodes. Molecular system is described within the…

Organic paramagnetic and electroactive molecules are attracting interest as core components of molecular electronic and spintronic devices. Currently, further progress is hindered by the modest stability and reproducibility of the…

We look for manifestations of quantum interference effects in the Seebeck coefficient of a molecular junction, when the electronic conductance exhibits pronounced destructive interference features due to the presence of quasi-degenerate…

The transport properties of nanostructured systems are deeply affected by the geometry of the effective connections to metallic leads. In this work we derive a conductance expression for interacting systems whose connectivity geometries do…

We calculate non-perturbatively the inelastic effects on the conductance through a conjugated molecular wire-metal heterojunction, including realistic electron-phonon coupling. We show that at sub-band-gap energies the current is dominated…

Understanding of charge transport mechanisms in nanoscale structures is essential for the development of molecular electronic devices. Charge transport through 1D molecular systems connected between two contacts is influenced by several…

We investigate from first-principles the change in transport properties of a two-dimensional azobenzene monolayer sandwiched between two Au electrodes that undergoes molecular switching. We focus on transport differences between a…

We achieve, at room temperature, conductance enhancements over two orders of magnitude in single molecule circuits formed with polycyclic benzoquinoidal (BQn) diradicals upon increasing molecular length by ~0.5 nm. We find that this extreme…

The ammonia dimer (NH3)2 has been investigated using high--level ab initio quantum chemistry methods and density functional theory (DFT). The structure and energetics of important isomers is obtained to unprecedented accuracy without…

In this paper, we use density functional theory to calculate the electronic structure and properties of 46 metallic and semi-metallic elements. The binding energy and bond charge model (BBC) model is combined with the tight binding and…