Related papers: Discrete charge patterns, Coulomb correlations and…
The osmotic virial coefficient $B_2$ of globular protein solutions is calculated as a function of added salt concentration at fixed pH by computer simulations of the ``primitive model''. The salt and counter-ions as well as a discrete…
The behaviour and stability of soft and biological matter depend significantly on electrostatic interactions, as particles such as proteins and colloids acquire a charge when dispersed in an electrolytic solution. A typical simplification…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
We develop a theoretical description of Coulomb interactions between trions (charged excitons) that define a nonlinear optical response in doped two-dimensional semiconductors. First, we formulate a microscopic theory of trion-trion…
We theoretically investigate the effect of inter-molecular Coulomb interactions on transport through molecular monolayers (or other devices based on a large number of nanoscale conductors connected in parallel). Due to the interactions, the…
A variational approach is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic energy containing monomer-monomer force constants…
We derive and describe in detail a recently proposed method for obtaining Coulomb interactions as the potential of mean force between charges which are dynamically coupled to a local electromagnetic field. We focus on the Molecular Dynamics…
We consider determinantal Coulomb gas ensembles with a class of discrete rotational symmetric potentials whose droplets consist of several disconnected components. Under the insertion of a point charge at the origin, we derive the…
The effective electrostatic interaction between a pair of colloids, both of them located close to each other at an electrolyte interface, is studied by employing the full, nonlinear Poisson-Boltzmann (PB) theory within classical density…
We calculate the quasiparticle properties of $\rm{MoS_2}$ monolayer at $T=0$ considering the dynamical electron-electron interaction effect within random-phase-approximation (RPA). The calculations are carried out for an electron-doped slab…
Negative differential resistance - a decrease in current with increasing bias voltage - is a counter-intuitive effect that is observed in various molecular junctions. Here, we present a novel mechanism that may be responsible for such an…
Because micro-ions accumulate around highly charged colloidal particles in electrolyte solutions, the relevant parameter to compute their interactions is not the bare charge, but an effective (or renormalized) quantity, whose value is…
Electrostatic interactions fundamentally govern the structure, stability, and dynamics of charged (bio)matter, yet the impact of heterogeneous and anisotropic charge distributions on the behavior of protein solutions remains elusive. Here,…
We explore structural correlations of strongly asymmetric mixtures of binary charged colloids within the primitive model of electrolytes considering large charge and size ratios of 10 and higher. Using computer simulations with explicit…
Two-dimensional Coulomb gases on an annulus at a special inverse temperature $\beta = 2$ are studied by using the orthogonal polynomial method borrowed from the theory of random matrices. The correlation functions among the Coulomb gas…
While important for many industrial applications, chemical reactions responsible for charging of solids in water are often poorly understood. We theoretically investigate the charging kinetics of solid-liquid interfaces, and find that the…
The present contribution reports the first systematic finite-nucleus calculations performed using the Energy Density Functional method and a non-empirical pairing functional derived from low-momentum interactions. As a first step, the…
A variational approach, based on a discrete representation of the chain, is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic…
The excitation spectrum of the density collective oscillations is computed for multi-component molecular mixtures both with Coulomb and (repulsive) short-range interactions. Distinct sound-like excitations appear, governed by the…
The Poisson-Boltzmann mean-field description of ionic solutions has been successfully used in predicting charge distributions and interactions between charged macromolecules. While the electrostatic model of charged fluids, on which the…