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Thermal conduction in polymer nanocomposites depends on several parameters including the thermal conductivity and geometrical features of the nanoparticles, the particle loading, their degree of dispersion and formation of a percolating…
We present a pedagogical review of current density simulation in molecular junction models indicating its advantages and deficiencies in analysis of local junction transport characteristics. In particular, we argue that current density is a…
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.…
We study the current-voltage characteristics of a superconducting junction with particle losses at the contacts. We adopt the Keldysh formalism to compute the steady-state current for varying transmission of the contact. In the low…
Thermal transport through nanosystems is central to numerous processes in chemistry, material sciences, electrical and mechanical engineering, with classical molecular dynamics as the key simulation tool. Here we focus on thermal junctions…
We study a resistively and capacitively shunted Josephson junction, which is driven by a combination of time-periodic and constant currents. Our investigations concern three main problems: (A) The voltage fluctuations across the junction;…
The transport of electrical current through a superconductor falls into three broad regimes: non-dissipative, dissipative but superconducting, and normal or non-superconducting. These regimes are demarkated by two definitions of critical…
In contrast to silicon-based transistors, single molecule junctions can be gated by simple mechanical means. Specifically, charge can be transferred between the junction's electrodes and its molecular bridge when the interelectrode distance…
By using nonequilibrium Green's functions and the equation of motion method, we formulate a self-consistent field theory for the electron transport through a single molecular junction (SMJ) coupled with a vibrational mode. We show that the…
Thermal activation and macroscopic quantum tunneling in current-biased discrete Josephson transmission lines are studied theoretically. The degrees of freedom under consideration are the phases across the junctions which are coupled to each…
We analyze the interplay between vibrational and electronic degrees of freedom in charge transport across a molecular single-electron transistor. We focus on the wide class of molecules which possess quasi-degenerate vibrational…
Vibronic effects in resonant electron transport through single-molecule junctions are analyzed. The study is based on generic models for molecular junctions, which include electronic states on the molecular bridge that are vibrationally…
Coherent electronic transport through individual molecules is crucially sensitive to quantum interference. Using exact diagonalization techniques, we investigate the zero-bias and zero-temperature conductance through $\pi$-conjugated…
Transport through molecular contacts with a sluggish intramolecular vibrational mode strongly coupled to excess charges is studied far from equilibrium. A Born-Oppenheimer approximation in steady state reveals voltage dependent energy…
Carbon nanoconductors are known to have extraordinary mechanical strength and interesting magnetic properties. Moreover, nanoconductors based on one- or two-dimensional carbon allotropes display a very high current-carrying capacity and…
So far transport properties of nanoscale contacts have been mostly studied within the static scattering approach. The electron dynamics and the transient behavior of current flow, however, remain poorly understood. We present a numerical…
We examine current fluctuations in tunnel junctions driven by a superposition of a constant and a sinusoidal voltage source. In standard setups the external voltage is applied to the tunneling element via an impedance providing an…
A method for the calculation of the conductance of nanoscale electrical junctions is extended to ab-initio electronic structure methods and applied to realistic models of metallic wires and break-junctions of sodium and gold. The method is…
The interrelationship between a material's structure and its properties lies at the heart of materials-related research. Finding how the changes of one affect the other is of primary importance in theoretical and computational materials…
We propose an objective and robust method to extract the electrical conductance of single molecules connected to metal electrodes from a set of measured conductance data. Our method roots in the physics of tunneling and is tested on…