Related papers: Charge Transport in Dendrimer Melt using Multiscal…
Recent experiments have demonstrated that dynein motor exhibits catch bonding behaviour, in which the unbinding rate of a single dynein decreases with increasing force, for a certain range of force. Motivated by these experiments, we…
Charge transport in disordered two-dimensional (2D) systems showcases a myriad of unique phenomenologies that highlight different aspects of the underlying quantum dynamics. Electrons in such systems undergo a crossover from ballistic…
Contact electrification, or contact charging, refers to the process of static charge accumulation after rubbing, or even simple touching, of two materials. Despite its relevance in static electricity, various natural phenomena, and numerous…
We present a hybrid quantum-classical simulation of charge-polaron transport in conjugated polymers. The charge, which couples to the angular rotations of the monomers, is modeled via the time-dependent Schr\"odinger equation, while the…
Explicit energy-transport equations for the spinorial carrier transport in ferromagnetic semiconductors are calculated from a general spin energy-transport system that was derived by Ben Abdallah and El Hajj from a spinorial Boltzmann…
The calculated electron mobility for a graphene nanoribbon as a function of applied electric field has been found to have a large threshold field for entering a nonlinear transport regime. This field depends on the lattice temperature,…
We investigate key electrostatic features of charged dendrimers at hand of the biomedically important dendritic polyglycerol sulfate (dPGS) macromolecule using multi-scale computer simulations and Zetasizer experiments. In our simulation…
Motivated by recent experimental suggestions of charge-order-driven ferroelectricity in organic charge-transfer salts, such as $\kappa$-(BEDT-TTF)$_2$Cu[N(CN)$_2$]Cl, we investigate magnetic and charge-ordered phases that emerge in an…
In this work, using the DFT and TDDFT, we have theoretically studied the electronic and optical properties of the two recently synthesized coadsorbents Y1 and Y2, which were aimed to enhance the efficiency of the black dye-sensitized solar…
A summary of recent results on filamentary transport, mostly obtained in the ASDEX-Upgrade tokamak (AUG), is presented and discussed in an attempt to produce a coherent picture of SOL filamentary transport: A clear correlation is found…
Charge migration (CM) is a coherent attosecond process that involves the movement of localized holes across a molecule. To determine the relationship between a molecule's structure and the CM dynamics it exhibits, we perform systematic…
In polymer:fullerene solar cells, the origin of the losses in the field-dependent photocurrent is still controversially debated. We contribute to the ongoing discussion by performing photo-induced charge extraction measurements on…
The transfer of electrons and holes along DNA dimers, trimers and polymers is described at the base-pair level, using the relevant on-site energies of the base-pairs and the hopping parameters between successive base-pairs. The temporal and…
We present atomistic simulations of conductive bridging random access memory (CBRAM) cells from first-principles combining density-functional theory and the Non-equilibrium Green's Function formalism. Realistic device structures with an…
The charge degrees of freedom in several different organic charge transfer salts display slow or glassy dynamics. In order to gain insight into this behaviour, we obtain the low energy theory for an extended dimer Hubbard model, taking into…
Azobenzene based molecules have the property of isomerizing when illuminated. In relation with that photoisomerization property, azobenzene containing materials are the subject of unexplained massive mass transport. In this work we use an…
This contribution presents numerical simulations of N-electron dynamics in heterocyclic five-membered ring molecules to shed light on the effect of molecular symmetry on charge migration. Laser-driven dynamics is studied using the hybrid…
We formulate a theory of spin dependent transport of an electronic circuit involving ferromagnetic elements with non-collinear magnetizations which is based on the conservation of spin and charge current. The theory considerably simplifies…
Anisotropic charge carrier transport in black phosphorus limited by ionized impurity scattering at finite temperature is explored theoretically. The anisotropic electronic structure enters the calculation for the polarizability (screening),…
In weakly interacting organic semiconductors, static and dynamic disorder often have an important impact on transport properties. Describing charge transport in these systems requires an approach that correctly takes structural and…