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The exploring and understanding the electronic properties of molecules connected to metallic leads is a vital part of nanoscience if molecule is to have a future. This thesis documents a study for various families of organic and…
We calculate the conductance of a quantum wire with two occupied subbands in a presence of a barrier taking into account the interaction between electrons. We extend the renormalization-group equation for the scattering matrix of the…
The calculation of electronic conductance of nano-scale junctions from first principles is a long standing problem in molecular electronics. Here we demonstrate excellent agreement with experiments for the transport properties of the…
We investigate the transport properties of a quantum wire of weakly interacting fermions in the presence of local particle loss. We calculate current and conductance in this system due to applied external chemical potential bias that can be…
The coupling of the charge carriers passing through a molecule bridging two bulky conductors with local vibrational modes of the molecule, gives rise to distinct features in the electronic transport properties on one hand, and to…
Thermoelectric transport coefficients are determined for semiconductor quantum wires with weak thickness fluctuations. Such systems exhibit anomalies in conductance near 1/4 and 3/4 of 2e^2/h on the rising edge to the first conductance…
We investigate the density and temperature-dependent conductance of graphene nanoribbons with varying aspect ratio. Transport is dominated by a chain of quantum dots forming spontaneously due to disorder. Depending on ribbon length,…
We explore electron transport properties in a quantum wire attached to two metallic electrodes. A simple tight-binding model is used to describe the system and the coupling of the wire to the electrodes (source and drain) is treated through…
We investigate transport through a finite interacting wire connected to noninteracting leads. The conductance of the pure wire is not renormalized by the interactions for any spatial variation of the interaction parameters $u,K$, and not…
The charge flow from a single C60 molecule to another one has been probed. The conformation and electronic states of both molecules on the contacting electrodes have been characterized using a cryogenic scanning tunneling microscope. While…
The simplicity of single-molecule junctions based on direct bonding of a small molecule between two metallic electrodes make them an ideal system for the study of fundamental questions related to molecular electronics. Here we study the…
In conductor-insulator composites in which the conducting particles are dispersed in an insulating continuous matrix the electrical connectedness is established by interparticle quantum tunneling. A recent formulation of the transport…
We present a multiscale simulation framework to compute the current vs. voltage (I-V ) characteristics of metal/oxide/metal structures building the core of conductive bridging random access memory (CBRAM) cells and to shed light on their…
We calculate the effect of electron-vibration coupling on conduction through atomic gold wires, which was measured in the experiments of Agra\"it et al. [Phys. Rev. Lett. 88, 216803 (2002)]. The vibrational modes, the coupling constants,…
Building upon traditional quantum chemistry calculations, we have implemented an {\em ab-initio} method to study the electrical transport in nanocontacts. We illustrate our technique calculating the conductance of C$_{60}$ molecules…
A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the…
The transport properties of quantum dots with up to N=7 electrons ranging from the weak to the strong interacting regime are investigated via the projected Hartree-Fock technique. As interactions increase radial order develops in the dot,…
Understanding electrical characteristics and corresponding transport models at single molecular junctions is crucial. There have been many reports on organic compounds-based single molecular junctions. However, organometallic…
We present a simple model of electrical transport through a metal-molecule-metal nanojunction that includes charging effects as well as aspects of the electronic structure of the molecule. The interplay of a large charging energy and an…
Metal microbridges with a high impurity content and shorter than the energy relaxation length are considered. Their conductance is calculated with allowance made for the Coulomb electron-electron interaction. It is shown that nonequilibrium…