Related papers: Charge Transfer Through Redox Molecular Junctions …
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…
Charge transfer is a fundamental process that underlies a multitude of phenomena in chemistry and biology. Recent advances in observing and manipulating charge and heat transport at the nanoscale, and recently developed techniques for…
The recently proposed Partition Theory (PT) [J.Phys.Chem.A 111, 2229 (2007)] is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule. It is shown that a sharp definition for the charge of molecular fragments…
The mathematical modeling and numerical simulation of semiconductor-electrolyte systems play important roles in the design of high-performance semiconductor-liquid junction solar cells. In this work, we propose a macroscopic mathematical…
We present a theoretical analysis of heat transport through a single-molecule junction with two possible transport channels for electrons where interactions between electrons on the molecule and phonons in the nuclear environment is strong…
We reformulate and extend porous electrode theory for non-ideal active materials, including those capable of phase transformations. Using principles of non-equilibrium thermodynamics, we relate the cell voltage, ionic fluxes, and Faradaic…
We present quantum electron transport theory that incorporates dynamical effects of motion of atoms on electrode-molecule interfaces in the calculations of the electric current. The theory is based on non-equilibrium Green's functions. We…
The response of a model micro-electrochemical system to a time-dependent applied voltage is analyzed. The article begins with a fresh historical review including electrochemistry, colloidal science, and microfluidics. The model problem…
Neutral particles in the plasma edge of fusion devices based on magnetic confinement are described by a transient kinetic equation incorporating ionization, recombination, and charge-exchange collisions. In charge-exchange dominated…
The microscopic theory of chemical reactions is based on transition state theory, where atoms or ions transfer classically over an energy barrier, as electrons maintain their ground state. Electron transfer is fundamentally different and…
We present exact analytical solutions for charge transfer reactions between two arbitrarily charged hard dielectric spheres. These solutions, and the corresponding exact ones for sphere-sphere interaction energies, include sums that…
A path integral approach has been generalized for the non-relativistic electron charge transfer processes. The charge transfer - the capture of an electron by an ion passing another atom or more generally the problem of rearrangement…
A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…
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…
The study of chemical reactions in environments under nonequilibrium conditions has been of interest recently in a variety of contexts, including current-induced reactions in molecular junctions and scanning tunneling microscopy…
The transient electric current of surfactants dissolved in a nonpolar solvent is investigated both experimentally and theoretically in the parallel-plate geometry. Due to a low concentration of free charges the cell can be completely…
Force fields uniquely assign interatomic forces for a given set of atomic coordinates. The underlying assumption is that electrons are in their quantum-mechanical ground state or in thermal equilibrium. However, there is an abundance of…
We expand iterative numerically-exact influence functional path-integral tools and present a method capable of following the nonequilibrium time evolution of subsystems coupled to multiple bosonic and fermionic reservoirs simultaneously.…
A kinetic model of the electron transfer at the electrode / electrolyte solution interface is developed, implemented in a Monte Carlo framework, and applied to simulate this process in idealised systems consisting of the primitive model of…
Streamer discharges pose basic problems in plasma physics, as they are very transient, far from equilibrium and have high ionization density gradients; they appear in diverse areas of science and technology. The present paper focuses on the…