Related papers: A simple electrostatic model applicable to biomole…
There is a long-standing question about the molecular configuration of interfacial water molecules in the proximity of solid surfaces, particularly carbon atoms which play a crucial role in electrochemistry and biology. In this study, the…
Cononsolvency is a phenomenon for which the solubility of a macromolecule decreases or even vanishes in the mixture of two good solvents. Although it has been widely applied in physicochemical, green chemical and pharmaceutical industry,…
Decades of hardware, methodological, and algorithmic development have propelled molecular dynamics (MD) simulations to the forefront of materials-modeling techniques, bridging the gap between electronic-structure theory and continuum…
The spectral representation is an effecient tool to explore electrical properties of material mixtures. It separates the contributions of geometrical topology and intrinsic properties of the constituents in the system. The aim of this paper…
We revisit the charge-regulation mechanism of macro-ions and apply it to mobile macro-ions in a bathing salt solution. In particular, we examine the effects of correlation between various adsorption/desorption sites and analyze the…
We propose a one-channel, simple model to describe the dynamics of ultracold dipolar molecules around a F\"orster resonance. Slightly above a specific electric field, a collisional shielding can take place, suppressing the molecular losses…
We use molecular dynamics simulations of the primitive model of electrolytes to study the ionic structure in aqueous monovalent electrolyte solutions confined by charged planar interfaces over a wide range of electrolyte concentration,…
The classical Debye-Huckel (DH) theory clearly accounts for the origin of screening in electrolyte solutions and works rather well for dilute electrolyte solutions. While the Debye screening length decreases with the ion concentration and…
Four-dimensional scanning transmission electron microscopy (4D-STEM) of local atomic diffraction patterns is emerging as a powerful technique for probing intricate details of atomic structure and atomic electric fields. However, efficient…
In this review article, we focus on emerging nanocantilever based biological sensors and discuss the response of nanocantilevers towards bio-molecules capture. The article guides the reader through various modes of operation (e.g., static…
We consider the diffusion and spreading of chainlike molecules on solid surfaces. We first show that the steep spherical cap shape density profiles, observed in some submonolayer experiments on spreading polymer films, imply that the…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
Recent advances in scanning transmission electron and scanning tunneling microscopies allow researchers to measure materials structural and electronic properties, such as atomic displacements and charge density modulations, at an Angstrom…
We consider electrostatic interactions in two classes of nanostructures embedded in a three dimensional space: (1) helical nanotubes, and (2) thin films with uniform bending (i.e., constant mean curvature). Starting from the atomic scale…
In a previous work, Optics Communications 284 (2011) 2460--2465, we considered a dielectric medium with an anti-reflection coating and a spatially uniform index of refraction illuminated at normal incidence by a quasimonochromatic field.…
In situ electron microscopy is a key tool for understanding the mechanisms driving novel phenomena in 2D structures. Unfortunately, due to various practical challenges, technologically relevant 2D heterostructures prove challenging to…
Accurate simulations of atomistic systems from first principles are limited by computational cost. In high-throughput settings, machine learning can reduce these costs significantly by accurately interpolating between reference…
Resonant Energy Transfer (RET) from an optically excited donor molecule (D) to a non-excited acceptor molecule (A) residing nearby is widely used to detect molecular interactions in living cells. Stoichiometric information, such as the…
For atomic thin layer insulating materials we provide an exact analytic form of the two-dimensional screened potential. In contrast to three-dimensional systems where the macroscopic screening can be described by a static dielectric…
We theoretically study the reentrant condensation of a polyelectrolyte in the presence of an oppositely-charged surfactant,a phenomenon whose phase-transition mechanism remains under discussion. We focus on the adsorption and attraction…