Related papers: Crystalline and Electronic Structures of Molecular…
The elastic constants of solid \textit{hcp} $^4$He are investigated in molar volumes ranging from about melting up to approximately 14 MPa. Properties of interest are determined by averages formed from computed values in configurations…
We present a theoretical study of solid carbon dioxide up to 50GPa and 1500K using first-principles calculations. In this pressure-temperature range, interpretations of recent experiments have suggested the existence of CO2 phases which are…
Molecular crystals often exist in multiple competing polymorphs, showing significantly different physico-chemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful…
One-dimensional CL-20 chains have been constructed using CH$_2$ molecular bridges for the covalent bonding between isolated CL-20 fragments. The energy and electronic properties of the nanostructures obtained have been analyzed by means of…
Using computer simulations we investigate the homogeneous crystal nucleation in suspensions of colloidal hard dumbbells. The free energy barriers are determined by Monte Carlo simulations using the umbrella sampling technique. We calculate…
We have used first-principles calculations to study the structural, electronic, and thermodynamic properties of the three known forms of Rh-S chalcogenides: Rh$_2$S$_3$, Rh$_3$S$_4$, and Rh$_{17}$S$_{15}$. Only the first of these materials…
We use dispersion-corrected density-functional theory to determine the relative energies of competing polytypes of bulk layered hexagonal post-transition-metal chalcogenides, to search for the most stable structures of these potentially…
The electronic structure and total energy were calculated for ordered and disordered MgO-CaO solid solutions within the multiple scattering theory in real space and the local density approximation. Based on the dependence of the total…
The remote sensing of abundance and properties of HCl -- the main atmospheric reservoir of Cl atoms which directly participate in ozone depletion -- are important for monitoring the partitioning of chlorine between "ozone-depleting" and…
Using molecular dynamics simulation, we study structural and dynamical heterogeneities at melting in two-dimensional one-component systems with 36000 particles. Between crystal and liquid we find intermediate hexatic states, where the…
By means of density-functional calculations, we systematically investigated 24 transition metals for possible metastable phases in body-centered tetragonal structure (bct), including face-centered cubic (fcc) and body-centered cubic (bcc)…
A first-principles method is presented to calculate elastic constants up to the fourth order of crystals with the cubic and hexagonal symmetries. The method relies on the numerical differentiation of the second Piola-Kirchhoff stress tensor…
The paper discusses the features of supercooled water thin film of width $d=3.97$~nm contained by the perfect graphene layers and crystallizing under external stationary electric field. It was found that the electric field applied…
The crystal structure of iron in the Earth's inner core remains debated. Most recent experiments suggest a hexagonal-close-packed (hcp) phase. In simulations, it has been generally agreed that the hcp-Fe is stable at inner core pressures…
In recent years, nanostructures with hexagonal polytypes of gold have been synthesised, opening new possibilities in nanoscience and technology. As bulk gold crystallizes in the \textit{fcc} phase, surface effects can play an important role…
Knowing the phase transformations in dense water ice is key to unraveling the peculiar geophysical properties of Uranus and Neptune, whose stratified interior models predict a thick ice layer beneath a convective ionic fluid layer. In the…
We use path integral Monte Carlo and density functional molecular dynamics to construct a coherent set of equation of state for a series of hydrocarbon materials with various C:H ratios (2:1, 1:1, 2:3, 1:2, and 1:4) over the range of…
Using first-principles density functional calculations, we have studied the structural stability of stoichiometric as well as non-stoichiometric CdS nanoclusters at ambient pressure with diameters ranging up to about 2.5 nm. Our study…
Using the density functional formalism we derive expression for the distortion free energy for systems with continuous broken symmetry and use it to derive expression for the elastic constants of smectic phases in which director is tilted…
We present results from the first three-dimensional calculations ever to follow the collapse of a molecular cloud core (~ 10^{-18} g cm^{-3}) to stellar densities (> 0.01 g cm^{-3}). The calculations resolve structures over 7 orders of…