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Understanding electron transport processes in molecular wires connected between contacts is a central focus in the field of molecular electronics. Especially, the dephasing effect causing tunneling-to-hopping transition has great importance…
We study effects of electron-electron interactions on the steady-state characteristics of a hexagonal molecular ring in a magnetic field, as a model for a benzene molecular junction. The system is driven out of equilibrium by applying a…
Using a first principles approach, we study the electron transport properties of two molecules of length 2.5nm which are the building blocks for a new class of molecular wires containing fluorenone units. We show that the presence of side…
A many-body theory of molecular junction transport based on nonequilibrium Green's functions is developed, which treats coherent quantum effects and Coulomb interactions on an equal footing. The central quantity of the many-body theory is…
We study inelastic electron tunneling through a molecular junction using the non-equilibrium Green function (NEGF) formalism. The effect of the mutual influence between the phonon and the electron subsystems on the electron tunneling…
The state of the art ab initio calculations reveal the effect of a scanning tunnelling microscopy tip on magnetic properties and conductance of a benzene-adatom sandwich on Cu(001). We concentrate on a benzene-Co system interacting with a…
Single-molecule junctions represent electromechanical systems at the edge of device miniaturization. Despite extensive studies on the interplay between mechanical manipulation and electron transport in molecular junctions, a thorough…
Vibrationally inelastic electron transport through a flexible molecular junction is investigated. The study is based on a mechanistic model for a biphenyl molecule between two metal electrodes. Employing methods from electron-molecule…
We demonstrate that electronic transport through single molecules or molecular ensembles, commonly based on gold (Au) electrodes, can be extended to superconducting electrodes by combining gold with molybdenum-rhenium (MoRe). This…
The field of molecular electronics has emerged from efforts to understand electron propagation through single molecules and to use them in electronic circuits. Serving as a testbed for advanced theoretical methods, it reveals a significant…
The accurate determination of the lowest electron attachment ($EA$) and ionization ($IP$) energies for molecules embedded in molecular junctions is important for correctly estimating, \emph{e.g.}, the magnitude of the currents ($I$) or the…
We investigate electron transport through azulene molecule with four distinct electrode contact geometries using the non-equilibrium Green's function formalism within the tight-binding Hamiltonian. Employing the Q-matrix approach, we…
A theory of electrical transport through molecular wires is used to estimate the electronic factor in the intramolecular electron transfer (ET) in porphyrin-nitrobenzene supermolecules, and to analyze its structure. The chosen molecules…
The appealing feature of molecular electronics is the possibility of exploiting functionality built within a single molecule. This functionality can be employed, for example, for sensing or switching purposes. Thus, ideally, the associated…
The progress in understanding the behavior of glassy mixed ionic conductors within the concept of the defect model for the mixed mobile ion effect (V. Belostotsky, J. Non-Cryst. Solids 353 (2007) 1078) is reported. It is shown that in a…
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 present a theoretical study of the transport characteristics of molecular junctions, where first-row diatomic molecules are attached to (001) gold and platinum electrodes. We find that the conductance of all of these junctions is of the…
Electron transport properties of C$_{20}$ molecules suspended between gold electrodes are investigated using first-principles calculations. Our study reveals that the conductances are quite sensitive to the number of C$_{20}$ molecules…
Molecular systems can exhibit a complex, chemically tailorable inner structure which allows for targeting of specific mechanical, electronic and optical properties. At the single-molecule level, two major complementary ways to explore these…
We analyze how functionality could be obtained within single-molecule devices by using a combination of non-equilibrium Green's functions and ab-initio calculations to study the inelastic transport properties of single-molecule junctions.…