Related papers: Boundary values for the charge transferred during …
Theoretical calculations of the electrical conductivity and electroosmotic transfer as functions of the disperse phase volume fraction and non-dissolving boundary layer thickness were provided on the basis of the cell theory of…
We propose a dynamic mechanism for the reversible regulation of photosynthesis in varying light environments. We employ a three-level quantum model to take into account the correlations between charge donors and charge acceptors immediately…
Electronic charge transfer at the atomic scale can reveal fundamental information about chemical bonding, but is far more challenging to directly image than the atomic structure. The charge density is dominated by the atomic nuclei, with…
The transfer-matrix methodology is used to solve linear systems of differential equations, such as those that arise when solving Schr\"odinger's equation, in situations where the solutions of interest are in the continuous part of the…
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…
In this work, we present an explanation of the electric charge quantization based on a semi-classical model of electrostatic fields. We claim that in electrostatics, an electric charge must be equal to a rational multiple of the elementary…
We show that as an electron transfers between closed-shell molecular fragments at large separation, the exact correlation potential of time-dependent density functional theory gradually develops a step and peak structure in the bonding…
Bulk matter produced in heavy ion collisions has multiple conserved quantum numbers like baryon number, strangeness and electric charge. The diffusion process of these charges can be described by a diffusion matrix describing the…
The proposed switching mechanism is based on an electronically-induced metal-insulator transition occurring in conditions of the excess non-equilibrium carrier density under the applied electric field. First, this mechanism is developed on…
Electronic charge rearrangement between components of a heterostructure is the fundamental principle to reach the electronic ground state. It is acknowledged that the density of states distribution of the components governs the amount of…
We examine the transient scattered and transmitted fields generated when an incident electromagnetic wave impinges on a dielectric scatterer or a coated conductor embedded in an infinite space. By applying a boundary-field equation method,…
Image charge effect is a fundamental problem in electrostatics. However, a proper treatment at the continuum level for many-ion systems, such as electrolyte solutions or ionic liquids, remains an open theoretical question. Here, we…
At the Mott transition, electron-electron interaction changes a metal, in which electrons are itinerant, to an insulator, in which electrons are localized. This phenomenon is central to quantum materials. Here we contribute to its…
The charge-transfer (CT) together with the polarization energy appears at second and higher orders in symmetry-adapted perturbation theory (SAPT). At present there is no theoretically compelling way of isolating the charge-transfer energy…
The transfer of charge between different regions of a phase-coherent mesoscopic sample is investigated. Charge transfer from a side branch quantum dot into a ring changes the persistent current through a sequence of plateaus of diamagnetic…
Electronic coupling matrix elements are important to the theoretical description of electron transfer processes. However, they are notoriously difficult to obtain accurately from time- dependent density functional theory (TDDFT). Here, we…
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…
Starting from the Boltzmann-Enskog kinetic equations, the charge transport equation for bidisperse granular flows with contact electrification is derived with separate mean velocities, total kinetic energies, charges and charge variances…
The distribution function of transmitted charge through a double-barrier junction is studied at zero temperature and at small applied voltage. Both a semiclassical model, in which the transport is described by jump rates, and a quantum…
We present a novel {\em ab initio} approach for computing intramolecular charge and energy transfer rates based upon a projection operator scheme that parses out specific internal nuclear motions that accompany the electronic transition.…