Related papers: Charge-induced conformational changes of dendrimer…
Modern electronic-structure theory defines dispersion interactions as connected intramonomer excitations. Using this definition, dispersion contributions have been shown in literature to be large relative to other contributions at van der…
We propose a simple model of charge and/or magnetic order formation in systems containing both localized and itinerant electrons coupled by the on-site, spin-dependent interaction that represents Coulomb repulsion and Hund's rule (a…
We investigate analytically and numerically a system of clusters evolving via collisions with clusters of minimal mass (monomers). Each collision either leads to the addition of the monomer to the cluster or the chipping of a monomer from…
Understanding how the complex intermolecular- and nano-structure present in organic semiconductor donor-acceptor blends impacts charge carrier motion, interactions, and recombination behavior is a critical fundamental issue with a…
The theoretical effects of phase separation on encounter-limited charge carrier recombination in organic semiconductor blends are investigated using kinetic Monte Carlo (KMC) simulations of pump-probe experiments. Using model bulk…
Negatively charged DNA can be compacted by positively charged dendrimers and the degree of compaction is a delicate balance between the strength of the electrostatic interaction and the elasticity of DNA. We report various elastic…
Planar brushes formed by end-grafted semiflexible polyampholyte chains, each chain containing equal number of positively and negatively charged monomers is studied using molecular dynamics simulations. Keeping the length of the chains…
The electronic structural properties in the presence of constrained magnetization and a charged background are studied for a monolayer of FeSe in non-magnetic, checkerboard-, and striped-antiferromagnetic (AFM) spin configurations. First…
We investigate quantum electrodynamic effects under the influence of an external, time-dependent electromagnetic field, which mediates dynamic modifications of the radiative corrections. Specifically, we consider the quantum electrodynamic…
We report Monte Carlo results for the fluid structure of a system of dimeric particles interacting via a core-softened potential. More specifically, dimers interact through a repulsive pair potential of inverse-power form, modified in such…
We study the interplay between magnetic frustration and itinerant electrons. For example, how does the coupling to mobile charges modify the properties of a spin liquid, and does the underlying frustration favor insulating or conducting…
We consider clean cylindrical nanostructures with an applied longitudinal static magnetic field. Without Coulomb interaction, the field induces, for particular values, points of degeneracy where a change of ground state takes place due to…
Soft matter materials, such as polymers, membranes, proteins, are often electrically charged. This makes them water soluble, which is of great importance in technological application and a prerequisite for biological function. We discuss a…
We theoretically study the interplay between electrical and mechanical properties of suspended, doubly clamped carbon nanotubes in which charging effects dominate. In this geometry, the capacitance between the nanotube and the gate(s)…
The model of two electrons with Coulomb interaction on a two-dimensional (2D) disordered lattice is considered. It is shown that the interaction can give a sharp transition to delocalized states in a way similar to the Anderson transition…
Effects of geometrical frustration in low-dimensional charge ordering systems are theoretically studied, mainly focusing on dynamical properties. We treat extended Hubbard models at quarter-filling, where the frustration arises from…
In recent years, researchers have increasingly sought batteries as an efficient and cost-effective solution for energy storage and supply, owing to their high energy density, low cost, and environmental resilience. However, the issue of…
Due to the strong correlations between multivalent counterions condensed on a macroion, the net macroion charge changes sign at some critical counterion concentration. This effect is known as the charge inversion. Near this critical…
We present a novel and efficient real space, semiclassical model of electric polarization with general applicability to any system in which screening plays an important role. This model includes the effects of both atomic and bond…
Monte Carlo simulations were employed to study two charged rods confined between two unlike charged plates, all immersed in a model electrolyte. Recently, it was shown that two rods immersed in a multivalent counterion solution may show…