Related papers: Charge mobility of discotic mesophases: A multisca…
We analyze the interplay between vibrational and electronic degrees of freedom in charge transport across a molecular single-electron transistor. We focus on the wide class of molecules which possess quasi-degenerate vibrational…
We investigate the structure and mobility of dislocations in hcp 4He crystals. In addition to fully characterizing the five elastic constants of this system, we obtain direct insight into dislocation core structures on the basal plane,…
A theoretical investigation of quantum-transport phenomena in mesoscopic systems is presented. In particular, a generalization to ``open systems'' of the well-known semiconductor Bloch equations is proposed. The presence of spatial boundary…
We analyze a model that accounts for the inherently large thermal lattice fluctuations associated to the weak van der Waals inter-molecular bonding in crystalline organic semiconductors. In these materials the charge mobility generally…
The calculation of time-dependent charge and energy currents in nanoscale systems is a challenging task. Nevertheless it is crucial for gaining a deep understanding of the relevant processes at the nanoscale. We extend the auxiliary-mode…
The effect of vibrational motion on resonant charge transport through single molecule junctions is investigated. The study is based on a combination of first-principles electronic structure calculations to characterize the system and…
The derivative discontinuity is a key concept in electronic structure theory in general and density functional theory in particular. The electronic energy of a quantum system exhibits derivative discontinuities with respect to different…
Various regimes of a charge motion along a chain in a constant electric field are investigated. This motion is simulated on the basis of the Holstein model. Earlier studies demonstrate a possibility of a uniform motion of a charge in a…
This study explores the effects of electric charge on the dynamics of drug transport and absorption in subcutaneous injections of monoclonal antibodies (mAbs). We develop a novel mathematical and computational model, based on the…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
We propose a novel approach to calculate dynamical processes at ultrafast time scale in molecules in which vibrational and electronic motions are strongly mixed. The relevant electronic orbitals and their interactions are described by a…
Plastic deformation In crystalline materials is controlled by the motion and interactions of dislocations [AND 17]. Discrete Dislocation Dynamics (DDD) simulations have now existed for about 25 years to investigate plastic flow at the…
Dielectrophoresis (DEP), the motion of polarizable particles in non-uniform electric fields, has become an important tool for the transport, separation, and characterization of microparticles in biomedical and nanoelectronics research. In…
The trend to fabricate electrical circuits on nanoscale dimensions has led to impressive progress in the field of molecular electronics in the last decade. A theoretical description of molecular contacts as the building blocks of future…
The ferromagnetic transition in a diluted magnetic semiconductor with localized charge carriers is inevitably a percolation transition. In this work we theoretically study the correlation between this magnetic percolation and transport…
Interband and intraband transitions are fundamental concepts in the study of electronic properties of materials, particularly semiconductors and nanomaterials. These transitions involve the movement of electrons between distinct energy…
Most models designed to study the bidirectional movement of cargos as they are driven by molecular motors rely on the idea that motors of different polarities can be coordinated by external agents if arranged into a motor-cargo complex to…
In this Letter, we consider the adiabatic charge transport through a normal mesoscopic sample sandwiched by superconductors without modulation of local chemical potentials. The deformation of coherent quasiparticles in the normal metal in…
A first-principles approach based on Density Functional Theory and Non-Equilibrium Green's functions is used to study the molecular transport system consisting of benzenedithiolate connected with monoatomic gold and platinum electrodes.…
Dynamic Monte Carlo simulations are used to study coupled transport (co-transport) through sub-nanometer-diameter pores. In this classic Hodgkin-Keynes mechanism, an ion species uses the large flux of an abundant ion species to move against…