Related papers: Charge transfer through molecular junctions within…
There are various quantum chemical approaches for an ab initio description of transfer integrals within the framework of Marcus theory in the context of electron transfer reactions. In our article we aim to calculate transfer integrals in…
In excited molecules, the interaction between the covalent Rydberg and ion-pair channels forms a unique class of excited Rydberg states, in which the infinite manifold of vibrational levels are the equivalent of atomic Rydberg states with a…
Ground state reconstruction by creation of topological defects in junctions of CDWs is a convenient playground for modern efforts of field-effect transformations in strongly correlated materials with spontaneous symmetry breakings. Being…
We present a study of the charge transmission behavior of a series of dithiol polyenes in the context of molecular junctions. Using the Landauer theory and zero voltage approximation the Green's functions of the inserted molecules are…
Charge transport through molecular junctions is often described either as a purely coherent or a purely classical phenomenon, and described using the Landauer-B\"uttiker formalism or Marcus theory, respectively. Using a generalised quantum…
We discuss the problem of the information transfer (exchange of states configuration) between two interacting quantum systems along their evolution in time. We consider the specific case of two modes of the electromagnetic field with…
The fundamental challenge underlying superconducting quantum computing is to characterize heterogeneity and disorder in the underlying quantum circuits. These nonuniform distributions often lead to local electric field concentration, charge…
We consider adiabatic charge transport through an almost open quantum dot. We show that the charge transmitted in one cycle is quantized in the limit of vanishing temperature and one-electron mean level spacing in the dot. The explicit…
We calculate the non-equilibrium charge transport properties of nanoscale junctions in the steady state and extend the concept of charge susceptibility to the non-equilibrium conditions. We show that the non-equilibrium charge…
Time-resolved Faradary rotation experiments have demonstrated coherent transfer of electron spin between CdSe colloidal quantum dots coupled by conjugated molecules. We employ here a Green's function approach, using semi-empirical…
We propose a mechanism which allows one to control the transmission of single electrons through a molecular junction. The principle utilizes the emergence of transmission sidebands when molecular vibrational modes are coupled to the…
Polarization and charge transfer are important effects which are difficult to describe using conventional force fields. Charge equilibration models can include both of these effects in large-scale molecular simulations. However, these…
We investigate charge transport in C$_{60}$-based single-molecule junctions with graphene electrodes employing a combination of density functional theory (DFT) electronic structure calculations and Landauer transport theory. In particular,…
We analyze the heat transfer between two nanoparticles separated by a distance lying in the near-field domain in which energy interchange is due to Coulomb interactions. The thermal conductance is computed by assuming that the particles…
The work presents the extended theoretical model of the electrical conductance in non-magnetic and magnetic nano-size point contacts. The developed approach describes diffusive, quasi-ballistic, ballistic and quantum regimes of the…
We investigate electron transport through clean open quantum dots (quantum billiards). We present a semiclassical theory that allows to accurately reproduce quantum transport calculations. Quantitative agreement is reached for individual…
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…
We present a theoretical study of electron transport through a molecule connected to two metallic nanocontacts. The system investigated is 1,4 benzene-dithiolate (BDT) chemically bonded to two Au contacts. The surface chemistry is modeled…
We show that the direction of coherent electron transport across a cyclic system of quantum dots or a cyclic molecule can be modulated by an external magnetic field if the cycle has an odd number of hopping sites, but the transport becomes…
Atomic and single-molecule junctions represent the ultimate limit to the miniaturization of electrical circuits. They are also ideal platforms to test quantum transport theories that are required to describe charge and energy transfer in…