Related papers: Halogen Bond Structure and Dynamics from Molecular…
New X-ray and neutron diffraction experiments have been performed on ethanol-water mixtures as a function of decreasing temperature, so that such diffraction data are now available over the entire composition range. Extensive molecular…
The growing interest in tin-halide semiconductors for photovoltaic applications demands an in-depth knowledge of the fundamental properties of its constituents, starting from the smallest monomers entering the initial stages of formation.…
Our understanding of halo nuclei has so far relied on high-energy scattering and reactions, but a number of uncertainties remain. I discuss in general terms the new range of observables which will be measured by experiments around the…
Understanding the nature of solvated electrons is important in studying a range of chemical and biological phenomena. This study investigates the structural and dynamical behavior of an excess electron in water, examining different…
We introduce a theory of chemical bond with a corpuscular picture of electrons. It employs a minimal set of localized electron wave packets with 'floating and breathing' degrees of freedom and the spin-coupling of non-orthogonal…
The physics of the initial conditions of heavy ion collisions is dominated by the nonlinear gluonic interactions of QCD. These lead to the concepts of parton saturation and the Color Glass Condensate (CGC). We discuss recent progress in…
In a previous paper, we described a new method for including detailed information about substructure in semi-analytic models of halo formation based on merger trees. In this paper, we compare the predictions of our model with results from…
Colloids dispersed in nematic liquid crystals form topological composites in which colloid-associated defects mediate interactions while adhering to fundamental topological constraints. Better realising the promise of such materials…
A major challenge for molecular modeling consists in optimizing the unlike interaction potentials. In many cases, combination rules are generally suboptimal when accurate predictions of properties like the mixture vapor pressure are needed.…
Analysis of the electron density distribution in clusters composed of hydrogen fluoride, water, and ammonia molecules, especially within the hydrogen-bond domains, reveals the existence of both \sigma- and \pi-binding between molecules. The…
High pressure behaviour of superhydrous phase B(HT) of Mg10Si3O14(OH)4 (Shy B) is investigated with the help of density functional theory based first principles calculations. In addition to the lattice parameters and equation of state, we…
We perform molecular dynamics simulations on an interacting electron gas confined to a cylindrical surface and subject to a radial magnetic field and the field of the positive background. In order to study the system at lowest energy states…
In this study, molecular dynamic simulations are employed to investigate the nucleation of NaCl crystal in solutions. According to the simulations, the dissolved behaviors of NaCl in water are dependent on ion concentrations. With…
Halo core tracking is a novel concept designed to efficiently follow halo substructure in large simulations. We have recently developed this concept in gravity-only simulations to investigate the galaxy-halo connection in the context of…
The study of multiparticle correlations and collectivity in the hot and dense matter created in collisions of heavy-ions as well as those of smaller systems such as proton--heavy-ion collisions has progressed to the point where detailed…
Molecular dynamics simulation has been used to model pattern formation in three-dimensional Rayleigh--Benard convection at the discrete-particle level. Two examples are considered, one in which an almost perfect array of hexagonally-shaped…
Molecular dynamics simulation methods are used to study the folding of polymer chains into packed cubic states. The polymer model, based on a chain of linked sites moving in the continuum, includes both excluded volume and torsional…
Entanglement in high-dimensional quantum systems, where one or more degrees of freedom of light are involved, offers increased information capacities and enables new quantum protocols. Here, we demonstrate a functional source of…
Classical molecular dynamics simulations of hydrogen plasmas have been performed with emphasis on the analysis of equilibration process. Theoretical basis of simulation model as well as numerically relevant aspects -- such as the proper…
Probing dynamic and static correlation in glass-forming supercooled liquids has been a challenge for decades in spite of extensive research. Dynamic correlation which manifests itself as Dynamic Heterogeneity is ubiquitous in a vast variety…