Related papers: Determination of bonding radii from small-molecule…
The chemistry (composition and bonding information) of metallic glasses (MGs) is at least as important as structural topology for understanding their properties and production/processing peculiarities. This article reports a machine…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
Computational prediction of stable crystal structures has a profound impact on the large-scale discovery of novel functional materials. However, predicting the crystal structure solely from a material's composition or formula is a promising…
One of the long-standing problems in materials science is how to predict a material's structure and then its properties given only its composition. Experimental characterization of crystal structures has been widely used for structure…
The traditional display of elements in the periodic table is convenient for the study of chemistry and physics. However, the atomic number alone is insufficient for training statistical machine learning models to describe and extract…
Multi-connected universe models with space identification scales smaller than the size of the observable universe produce topological images of cosmic sources. We generalise to locally hyperbolic spaces the crystallographic method, aimed to…
Stereoisomers have the same molecular formula and the same atom connectivity and their existence can be related to the presence of different three-dimensional arrangements. Stereoisomerism is of great importance in many different fields…
It has been shown recently that chemical bond lengths, in general, like those in the components of nucleic acids, caffeine related compounds, all essential amino acids, methane, benzene, graphene and fullerene are sums of the radii of…
Rajasekharan and Girgis reported that binary systems with intermetallic compounds of a particular crystal structure form a straight line on a map using Miedema parameters. In this paper, the universality of that observation is examined.…
The structure of the densest crystal packings is determined for a variety of concave shapes in 2D constructed by the overlap of two or three disks. The maximum contact number per particle pair is defined and proposed as a useful means of…
The spatial distribution of the internal pressure of an electron fluid, which spontaneously arises at the formation of a molecule or a crystal, is linked to the main features of chemical bonding in molecular crystals. The local pressure is…
Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…
Recent rsearches have shown that the lengths of the chemical bonds, whether completely or partially covalent or ionic, are sums of the radii of the adjacent atoms and/or ions. On investigating the bond length data for the molecular…
The quantum mechanical description of the chemical bond is generally given in terms of delocalized bonding orbitals, or, alternatively, in terms of correlations of occupations of localised orbitals. However, in the latter case, multiorbital…
We present a probabilistic approach to water-water hydrogen bonding that allows one to obtain an analytic expression for the number of bonds per water molecule as a function of both its distance to a hydrophobic particle and hydrophobe…
Crystal truncation rods calculated in the kinematical approximation are shown to quantitatively agree with the sum of the diffracted waves obtained in the two-beam dynamical calculations for different reflections along the rod. The choice…
A routine crystallography technique, crystal structure analysis, is rarely performed in computational condensed matter research. The lack of methods to identify and characterize crystal structures reliably in particle simulation data…
From the microscopic point of view almost all bonds between particles of condensed substances must be performed by exchanges of virtual photons. Consequently the duration of their virtuality must be longer than the extent of their free path…
Crystal structure prediction for a given chemical composition has long been a challenge in condensed-matter science. We have recently shown that experimental powder X-ray diffraction (XRD) data are helpful in a crystal structure search…
In the last fifteen years several techniques based on the holographic principle have been developed for the study of the 3D local order in solids. These methods use various particles: electrons, hard x-ray photons, gamma photons, or…