Related papers: Modeling Interfacial Electron Transfer using Path …
Electron transmission through molecules and molecular interfaces has been a subject of intensive research due to recent interest in electron transfer phenomena underlying the operation of the scanning tunneling microscope (STM) on one hand,…
This note discusses the relationship between a given intramolecular bridge assisted electron transfer rate and the corresponding zero bias molecular conduction of the same molecular species.
The cross-exchange electron transfer expression arising from Marcus theory is deduced using Onsager's non-equilibrium Thermodynamics formalism.
We present a new semi-empirical model for calculating electron transport in atomic-scale devices. The model is an extension of the Extended H\"uckel method with a self-consistent Hartree potential. This potential models the effect of an…
An improved real-time quantum Monte Carlo procedure is presented and applied to describe the electronic transfer dynamics along molecular chains. The model consists of discrete electronic sites coupled to a thermal environment which is…
We report on a theoretical investigation concerning the polaronic effect on the transport properties of a charge carrier in the one-dimensional molecular chain. Our technique is based on the Feynman's path integral approach. Analytical…
The Marcus-Hush-Chidsey (MHC) model is well known in electro-analytical chemistry as a successful microscopic theory of outer-sphere electron transfer at metal electrodes, but it is unfamiliar and rarely used in electrochemical engineering.…
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…
We present an extension of TRAPHIC, the method for radiative transfer of ionising radiation in smoothed particle hydrodynamics simulations that we introduced in Pawlik & Schaye (2008). The new version keeps all advantages of the original…
Interfacial electron-transfer (ET) reactions underpin the interconversion of electrical and chemical energy. Pioneering experiments showed that the ET rate depends on the Fermi Dirac distribution of the electronic density of states (DOS) of…
Molecular dynamics simulations are used to study the mechanism and kinetics of hydrated electron diffusion. The electron center of mass is found to exhibit Brownian-type behavior with a diffusion coefficient considerably greater than that…
We introduce a numerical tensor-network method to compute the statistics of the charge transferred across an interface partitioning an interacting one-dimensional many-body lattice system with $U(1)$ symmetry. Our approach is based on a…
We study the energy-transfer rate for electrons in a double-quantum-well structure, where the layers are coupled through screened Coulomb interactions. The energy-transfer rate between the layers (similar to the Coulomb drag effect in which…
Semiclassical electrodynamics is an appealing approach for studying light-matter interactions, especially for realistic molecular systems. However, there is no unique semiclassical scheme. On the one hand, intermolecular interactions can be…
For the first time we calculate the electron transmission phase through a quantum point contact (QPC). The QPC is considered in the saddle point approximation in the single-electron picture. We show that when the electron energy is close to…
The fragmentation of molecular cations following inner-shell decay processes in molecules containing heavy elements underpins the x-ray damage effects observed in x-ray scattering measurements of biological and chemical materials, as well…
New experiments were proposed recently to investigate the regime of cold atomic and molecular ion-atom collision processes in a special hybrid neutral-atom--ion trap under high vacuum conditions. The collisional cooling of laser pre-cooled…
The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent…
Accurate modeling of charge transport and both thermal and luminescent radiation is crucial to the understanding and design of radiative thermal energy converters. Charge carrier dynamics in semiconductors are well-described by the…
In order to interpret and predict the behavior and properties of fusion plasma, accurate cross sections for electronic processes in collisions between plasma impurities and atomic hydrogen are required. In this work, we investigate the…