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We theoretically investigate the transport properties of a molecule embedded in one arm of a mesoscopic Aharonov-Bohm interferometer. Due to the presence of phonons the molecule level position ($\epsilon_d$) and the electron-electron…
The linear transport properties of a model molecular transistor with electron-electron and electron-phonon interactions were investigated analytically and numerically. The model takes into account phonon modulation of the electronic energy…
We study the effects of electron correlation on transport through an interacting region connected to multi-mode leads based on the perturbation expansion with respect to the inter-electron interaction. At zero temperature the conductance…
Using the tight-binding model and the generalized Green's function formalism, the effect of quantum interference on the electron transport through the benzene molecule in a semiconductor/benzene/semiconductor junction is numerically…
The renormalization method is applied to investigate the electron transmission properties of a circuit containing a benzene molecule, in which one of the carbon atoms has been modified so as to simulate displacement in position or…
We investigate transport properties of molecular junctions under two types of bias--a short time pulse or an AC bias--by combining a solution for the Green functions in the time domain with electronic structure information coming from ab…
We study coherent phonon transport through organic, \pi-conjugated molecules. Using first principles calculations and Green's function methods, we find that the phonon transmission function in cross-conjugated molecules, like meta-connected…
Besides active, functional molecular building blocks such as diodes or switches, passive components as, e.g., molecular wires, are required to realize molecular-scale electronics. Incorporating metal centers in the molecular backbone…
An ab initio based theoretical approach to describe nonequilibrium many-body effects in molecular transport is developed. We introduce a basis of localized molecular orbitals and formulate the many-body model in this basis. In particular,…
Exchange couplings are fundamental to our understanding of many physical phenomena in condensed matter physics and material science. Model systems provide a controlled environment to investigate such phenomena, effectively. In this study,…
The role of multimode vibrational dynamics in electron transport through single molecule junctions is investigated. The study is based on a generic model, which describes charge transport through a single molecule that is attached to metal…
Motivated by recent experiments, we study the variability of the thermal conductance of single dithiolated alkane molecules of varying length connecting two gold electrodes. For this purpose, we examine (i) the influence of the…
The electronic transport through Au-(Cu$_{2}$O)$_n$-Au junctions is investigated using first-principles calculations and the nonequilibrium Green's function method. The effect of varying the thickness (i.e., $n$) is studied as well as that…
By employing a real-space formulation of the Kubo-Greenwood equation based on a Green's function embedding technique combined with the fully relativistic spin-polarized Korringa-Kohn-Rostoker method a detailed investigation of the…
Electrical and thermal transport properties of C60 molecules are investigated with density-functional-theory based calculations. These calculations suggest that the optimum contact geometry for an electrode terminated with a single-Au atom…
Electronic transport in diatomic molecules (two-level systems) connected to metallic contacts is analyzed in the presence of competing electron-electron and electron-phonon interactions. We show that phonon emission and absorption processes…
Vibrational nonequilibrium effects in charge transport through single-molecule junctions are investigated. Focusing on molecular bridges with multiple electronic states, it is shown that electronic-vibrational coupling triggers a variety of…
We study lateral tunneling through a quantum box including electron-electron interactions in the presence of a magnetic field which breaks single particle degeneracies. The conductance at zero temperature as a function of the Fermi energy…
We have investigated Au atomic contacts in H$_{2}$ and D$_{2}$ environment by conductance measurement and $dI/dV$ spectroscopy. A single H$_{2}$ or D$_{2}$ molecule was found to bridge Au electrodes. In the case of the Au/H$_{2}$/Au…
Novel organic materials formed from functional molecules are attractive for various nanoelectronic applications because they are environmentally friendly, widely available and inexpensive. Recent advancement in bottom-up fabrication methods…