Related papers: Crystalline and Electronic Structures of Molecular…
Two solid phases of cyclohexane have been investigated over a temperature range spanning 13 to 266 K on a powdered, perdeuterated sample using neutron total scattering. Phase II has an ordered structure (C2/c) that forms below 186 K.…
High-density lithium plasmas are expected to be generated in the Inertial Confinement Fusion (ICF) reactor chamber due to energy deposition of the prompt X-rays and ion debris in the first wall. These dense plasmas are encountered in many…
Defects on surfaces of semiconductors have a strong effect on their reactivity and catalytic properties. The concentration of different charge states of defects is determined by their formation energies. First-principles calculations are an…
Liquid crystals formed by acute-angle bent-core (ABC) molecules with a 1,7 naphthalene central core show an intriguing phase behavior with the nematic phase accompanied by poorly understood additional phases. In this work, we characterize…
The nucleation of crystals from the liquid melt is often characterized by a competition between different crystalline structures or polymorphs, and can result in nuclei with heterogeneous compositions. These mixed-phase nuclei can display…
Nuclear matter at large number of colors is necessarily in a solid phase. In particular holographic nuclear matter takes the form of a crystal of instantons of the flavor group. In this article we initiate the analysis of the…
Accurate molecular crystal structure prediction is a fundamental goal in academic and industrial condensed matter research and polymorphism is arguably the biggest obstacle on the way. We tackle this challenge in the difficult case of the…
The first hydrostatic core (FHSC) is the first stable object to form in simulations of star formation. This stage has yet to be observed definitively, although several candidate FHSCs have been reported. We have produced synthetic spectral…
Controlled crystallization, melting and vitrification are important fundamental processes in nature and technology. However, the microscopic details of these fundamental phenomena still lack understanding, in particular how the cooling rate…
The interplay between crystal nucleation and the structure of the metastable fluid has been a topic of significant debate over recent years. In particular, it has been suggested that even in simple model systems such as hard or charged…
We predict the space density of molecular gas reservoirs in the Universe, and place a lower limit on the number counts of carbon monoxide (CO), hydrogen cyanide (HCN) molecular and [CII] atomic emission lines in blind redshift surveys in…
A new approach to the averaged two-particle distribution function of a crystalline phase is presented. It includes an indirect check of the merit of the Gaussian approximation for the local density and a new way to inferring values of the…
We consider homogeneous crystallisation rates in confocal microscopy experiments on colloidal nearly hard spheres at the single particle level. These we compare with Brownian dynamics simuations by carefully modelling the softness in the…
Solid-state refrigeration technology based on caloric effects are promising to replace the currently used vapor compression cycles. However, their application is restricted due to limited performances of caloric materials. Here, we have…
An attempt is made here to revisit structure formation in a proto-stellar cloud during the early phase of evolution. Molecular cloud subjected to a set of various initial conditions in terms of initial temperature and amplitude of azimuthal…
The crystal structure of high-pressure solid hydrogen remains a fundamental open problem. Although the research frontier has mostly shifted toward ultra-high pressure phases above 400 GPa, we show that even the broken symmetry phase…
A method is presented to calculate from first principles the higher-order elastic constants of a solid material. The method relies on finite strain deformations, a density functional theory approach to calculate the Cauchy stress tensor,…
Electronic structure calculations for compressed molecular hydrogen are performed to provide more insight into the diversity of phenomena recently observed experimentally. We perform full-potential LAPW calculations and analyze them in…
It was predicted qualitatively in ref.[1] that skyrmion matter at low density is stable in an inhomogeneous phase where skyrmions condensate into lumps while the remaining space is mostly empty. The aim of this paper is to proof…
The orthorhombic crystal structure of the novel molecular-inorganic polymer $\mathrm{K_{2}SeO_{4}\cdot H_{2}SeO_{3}}$ was elucidated using single-crystal X-ray diffraction with MoK$\alpha$ radiation ($\lambda$= 0.71073 {\AA}), performed at…