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In connection with numerous X-ray and neutron investigations of some high temperature superconductors (YBa$_2$Cu$_3$O$_{6+x}$ and related compounds) a non-trivial part of the structure factor, coming from partly disordered Cu-O-$\dots$-O-Cu…
We present two-dimensional crystallization results in the square lattice for finite particle systems consisting of two different atomic types. We identify energy minimizers of configurational energies featuring two-body short-ranged…
UO2 and (U,Pu)O2 solid solutions (the so-called MOX) nowadays are used as commercial nuclear fuels in many countries. One of the safety issues during the storage of these fuels is related to their self-irradiation that produces and…
We perform first-principles calculations of electronic structure and optical properties for UO2 and PuO2 based on the density functional theory using the generalized gradient approximation (GGA)+\emph{U} scheme. The main features in…
Anion-radical form of the oxygen centers O(-) is predicted at the DFT level for small silver oxide particles having the AgO stoichiometry. Model clusters (AgO)n appear to be ferromagnetic with appreciable spin density at the oxygen centers.…
We report on the preparation of ferromagnetic cobalt nanospheres with antiferromagnetic oxide capping layer and its implication for the variation in magnetic property. The hcp cobalt nanospheres were prepared by thermal decomposition of…
Molecular dynamics simulation and recent theory are used to examine density correlations in semidilute solutions of highly charged, intrinsically flexible and hydrophilic polyelectrolytes in low salt. Quantitative comparison with no…
Polarizability tensor of a strongly magnetized plasma and the polarization vectors and opacities of normal electromagnetic waves are studied for the conditions typical of neutron star atmospheres, taking account of partial ionization…
Recent experiments revealed an anomalous dependence of carbon monoxide oxidation at Ru(0001) on oxygen pressure and a particularly high reaction rate. Below we report density functional theory calculations of the energetics and reaction…
We report the chemical synthesis of Fe-core/Au-shell nanoparticles by a reverse micelle method, and the investigation of their growth mechanisms and oxidation-resistant characteristics. The core-shell structure and the presence of the Fe &…
This article contains data on structural characterization of the [C2Mim][NTf2] in bulk and in nano-confined environment obtained using MD simulations. These data supplement those presented in the paper Insights from Molecular Dynamics…
Stabilizing high-valent redox couples and exotic electronic states necessitate an understanding of the stabilization mechanism. In oxides, whether they are being considered for energy storage or computing, highly oxidized oxide-anion…
Sodium cobaltate with high Na content is a promising thermoelectric material. It has recently been reported that oxygen vacancies can alter the material properties, reducing its figure of merit. However, experimental data concerning the…
Recent DFT calculations for Ba2CoO4 (BCO) and neutron scattering experiments for SrRuO3 (SRO) have shown that oxygen develops a magnetic polarization. Moreover, DFT calculations for these compounds also unveiled unexpected nodes in the spin…
We implement molecular dynamics simulations in canonical ensemble to study the effect of confinement on a $2d$ crystal of point particles interacting with an inverse power law potential proportional to $r^{-12}$ in a narrow channel. This…
In this work we have employed density-functional theory with hybrid functionals to investigate the atomic and electronic structure of bare and hydrogenated Co doped ZnO nanowires. We find that in the absence of passivation on the nanowire…
The properties of UO$_{2}$ result from rich $f$-electron physics, including electronic Coulomb interactions, spin-orbit and crystal field effects, as well as inter-ionic multipolar coupling. We present a comprehensive theoretical study of…
Active colloids constitute a novel class of materials composed of colloidal-scale particles locally converting chemical energy into motility, mimicking micro-organisms. Evolving far from equilibrium, these systems display structural…
Polar perovskite oxide surfaces are subject to structural reconstruction as a possible stabilisation mechanisms, which changes the surface structure and hence the surface chemistry. To investigate this effect, we study the oxygen evolution…
Mixtures of bare atomic nuclei on a nearly uniform degenerate electron background are a realistic model of matter in the interior of white dwarfs. Despite tremendous progress in understanding their phase diagrams achieved mainly via…