Related papers: On the theory of charge transport and entropic eff…
We develop a scattering theory of current-induced forces exerted by the conduction electrons of a general mesoscopic conductor on slow "mechanical" degrees of freedom. Our theory describes the current-induced forces both in and out of…
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 propose a model for a molecular junction with internal anharmonic torsional vibrations interacting with an electric current. The Wangsness-Bloch-Redfield master equation approach is used to determine the stationary reduced density matrix…
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…
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…
Marcus theory is fundamental to describing electron transfer reactions and quantifying their rates, effectively representing the energy surface associated with an electron transfer from the reactant to the product ionic state via parabolas…
Recent experiments have shown that transport properties of molecular-scale devices can be reversibly altered by the surrounding solvent. Here, we use a combination of first-principles calculations and experiment to explain this change in…
Vibrationally inelastic electron transport through a molecular bridge that is connected to two leads is investigated. The study is based on a generic model of vibrational excitation in resonant transmission of electrons through a molecular…
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…
One important development in interaction potential models, or atomistic force fields, for molecular simulation is the inclusion of explicit polarisation, which represents the induction effects of charged or polar molecules on polarisable…
We present recent advances in Density Functional Theory (DFT) for applications to the field of quantum transport, with particular emphasis on transport through strongly correlated systems. We review the foundations of the popular…
Rosenfeld [Phys. Rev. A 15, 2545 (1977)] noticed that casting transport coefficients of simple monatomic, equilibrium fluids in specific dimensionless forms makes them approximately single-valued functions of excess entropy. This has…
A framework for estimating heating and expected temperature rise in current carrying molecular junctions is described. Our approach is based on applying the Redfield approximation to a tight binding model for the molecular bridge…
In this work we study a modification of the Monge-Kantorovich problem taking into account path dependence and interaction effects between particles. We prove existence of solutions under mild conditions on the data, and after imposing…
We consider a molecular junction immersed in a solvent where the electron transfer is dominated by Marcus-type steps. However, the successive nature of the charge transfer through the junction does not imply that the solvent reach thermal…
The tunnel magneto-Seebeck effect is the dependence of the thermopower of magnetic tunnel junctions on the magnetic configuration. It is conventionally interpreted in terms of a thermoelectric generalization of the tunnel magnetoresistance.…
The effects of different contact geometries, bond dimerization, and gate voltage on quantum transport through a C$_{60}$ molecule are studied by the Landauer-B\"{u}ttiker formula based on the Green's function technique. It is shown that the…
We carry out a layer-by-layer investigation to understand electron transport across metal-insulator-metal junctions. Interfacial structures of junctions were studied and characterized using first-principles density functional theory within…
Modeling of electron transport through organic molecules is presented in order to interpret the experimental data of Rosink et al. [PRB 62, 10459 (2000)]. Such results are understand as coherent off-resonance tunneling through the junction…
Traditionally the Nernst and Ettingshausen effects in the vortex liquid are described in terms of the "transport entropy" of vortices, S_d. According to current theories, the main contribution to S_d is originated from the electromagnetic…