Related papers: A model for dynamical solvent control of molecular…
We introduce diagrammatic technique for Hubbard nonequilibrium Green functions (NEGF). The formulation is an extension of equilibrium considerations for strongly correlated lattice models to description of current carrying molecular…
The stability of molecular junctions under transport is of the utmost importance for the field of molecular electronics. This question is often addressed within the paradigm of current-induced heating of nuclear degrees of freedom or…
We report first principles analysis of electron-phonon coupling in molecular devices under external bias voltage and during current flow. Our theory and computational framework are based carrying out density functional theory within the…
We present a brief pedagogical review of theoretical Green's function methods applicable to open quantum systems out of equilibrium in general, and single molecule junctions in particular. We briefly describe experimental advances in…
Nanoscale molecular-electronic devices and machines are emerging as promising functional elements, naturally flexible and efficient, for next generation technologies. A deeper understanding of carrier dynamics in molecular junctions is…
Within a phonon-assisted resonance level model we develop a self-consistent procedure for calculating electron transport currents in molecular junctions with intermediate to strong electron-phonon interaction. The scheme takes into account…
Electrical conduction through a two-terminal molecular device is studied using non-equilibrium Green's functions (NEGF) formalism. Such junction is made of a short linear wire which is connected to the metallic electrodes. Molecule itself…
The rational design of single molecule electrical components requires a deep and predictive understanding of structure-function relationships. Here we explore the relationship between chemical substituents and the conductance of…
We develop nonequilibribrium Green's function based transport theory, which includes effects of nonadiabatic nuclear motion in the calculation of the electric current in molecular junctions. Our approach is based on the separation of slow…
We consider a quantum dot, affected by a local vibrational mode and contacted to macroscopic leads, in the non-equilibrium steady-state regime. We apply a variational Lang-Firsov transformation and solve the equations of motion of the Green…
We study the high- and low-voltage properties of the out-of-equilibrium Anderson model for quantum dots, using a functional method in the Keldysh formalism. The Green's function at the impurity site can be regarded as a functional of a…
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…
We review the non-relativistic Green's-function approach to the kinetic equations for Fermi liquids far from equilibrium. The emphasis is on the consistent treatment of the off-shell motion between collisions and on the non-instant and…
The linear thermoelectric properties of molecular junctions are theoretically studied close to room temperature within a model including electron-electron and electron-vibration interactions on the molecule. A nonequilibrium adiabatic…
Electronic current flowing in a molecular electronic junction dissipates significant amounts of energy to vibrational degrees of freedom, straining and rupturing chemical bonds and often quickly destroying the integrity of the molecular…
The effects of water wetting conditions on the transport properties of molecular nano-junctions are investigated theoretically by using a combination of classical molecular dynamics and first principles electronic transport calculations.…
The transport properties of a conduction junction model characterized by two mutually coupled channels that strongly differ in their couplings to the leads are investigated. Models of this type describe molecular redox junctions (where a…
We present an escape rate theory for current-induced chemical reactions. We use Keldysh nonequilibrium Green's functions to derive a Langevin equation for the reaction coordinate. Due to the out of equilibrium electronic degrees of freedom,…
On the basis of the Keldysh method of non-equilibrium systems, we develop a theory of electron tunneling in normal-metal/superconductor junctions. By using the tunneling Hamiltonian model (being appropriate for the tight-binding systems),…
In contrast to the static operations of conventional semiconductor devices, the dynamic conformational freedom in molecular devices opens up the possibility of using molecules as new types of devices such as a molecular conformational…