Related papers: Charge mobility of discotic mesophases: A multisca…
We present the first in a series of microscopic studies of electrical transport through individual molecules with metallic contacts. We view the molecules as ``heterostructures'' composed of chemically well-defined atomic groups, and…
The electron transport in the two-dimensional gas formed in tensile-strained Si1-xGex/Si/Si1-xGex heterostructures is investigated using Monte Carlo simulation. At first the electron mobility is studied in ungated modulation doped…
A consistent, small scale description of plastic motion in a crystalline solid is presented based on a phase field description. By allowing for independent mass motion given by the phase field, and lattice distortion, the solid can remain…
The electrophoretic behaviour of flexible polyelectrolyte chains ranging from single monomers up to long fragments of hundred repeat units is studied by a mesoscopic simulation approach. Abstracting from the atomistic details of the…
Electron-hole pairs in organic photovoltaics dissociate efficiently despite their Coulomb-binding energy exceeding thermal energy at room temperature. The electronic states involved in charge separation couple to structured vibrational…
We present dynamics calculations showing how electron-correlation-driven charge migration occurring in the correlation band of ionized molecules can lead to a redistribution of the charge increasing the stability of the system. These…
We present theory and simulation of simultaneous chemical demixing and phase ordering in a polymer-liquid crystal mixture in conditions where isotropic-isotropic phase separation is metastable with respect to isotropic-nematic phase…
We study the transport of charge due to polarons in a model of DNA which takes in account its 3D structure and the coupling of the electron wave function with the H--bond distortions and the twist motions of the base pairs. Perturbations of…
Charge migration is the electronic response that immediately follows localized ionization or excitation in a molecule, before the nuclei have time to move. It typically unfolds on sub-femtosecond time scales and most often corresponds to…
Polarons, quasiparticles formed through interactions between lattice and charge carriers (electrons and holes), strongly influence the electronic and optical properties of functional materials. In nanostructured BiVO$_{4}$, polaron…
This review provides a perspective on recent developments and their implications for our understanding of novel quantum phenomena in the physics of two-dimensional organic solids. We concentrate on the phase transitions and collective…
The transport of magnetization is analyzed for the classical Heisenberg chain at and especially above the isotropic point. To this end, the Hamiltonian equations of motion are solved numerically for initial states realizing harmonic-like…
Material properties depend sensitively on picometer scale atomic displacements introduced by local chemical fluctuations. Direct real-space, high spatial-resolution measurements of this compositional variation and corresponding distortion…
In organic semiconductors charge transport typically takes place via slow hopping processes. Molecular aggregation can lead to enhanced exciton and charge transport through coupling of the transition dipole moments. In this work, we…
A coarse-grained model of dense hard sphere colloids building on simple notions of particle mobility and spatial coherence is presented and shown to reproduce results of experiments and simulations for key quantities such as the…
We analyze the collective behavior of hydrodynamically coupled molecular motors. We show that the local fluxes induced by motors displacement can induce the experimentally observed bidirectional motion of cargoes and vesicles. By means of a…
We analyze the dynamics of a charged particle moving in the presence of spatially-modulated magnetic fields. From Poincare surfaces of section and Liapunov exponents for characteristic trajectories we find that the fraction of pinned and…
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…
Dynamic Hubbard models are extensions of the conventional Hubbard model that take into account the fact that atomic orbitals expand upon double occupancy. It is shown here that systems described by dynamic Hubbard models have a tendency to…
Nucleic acids and proteins are not only biologically important polymers: They have recently been recognized as novel functional materials surpassing in many aspects the conventional ones. Although Herculean efforts have been undertaken to…