Progress in the discovery of new materials has been accelerated by the development of
reliable quantum-mechanical approaches to crystal structure prediction. The properties of a …

The Group 14 element silicon possesses a complex free-energy landscape with many
(local) minima, allowing for the formation of a variety of unusual structures, some of which …

The energy landscape of carbon is exceedingly complex, hosting diverse and important
metastable phases, including diamond, fullerenes, nanotubes, and graphene. Searching for …

A method is introduced to stochastically generate crystal structures with defined structural
characteristics. Reasonable quotient graphs for symmetric crystals are constructed using a …

This research assesses the effect of health expenditure and sanitation on life expectancy in
Mediterranean countries. We also consider other drivers of life expectancy, such as CO2 …

In the present work, we deployed a novel orthorhombic germanane nanosheet (ortho-GeNS)
as a sensing material to detect camphene and eucalyptol molecules, the indoor air …

Carbon allotropes have been explored intensively by ab initio crystal structure prediction,
but such methods are limited by the large computational cost of the underlying density …

Silicon exhibits a large variety of different bulk phases, allotropes, and composite structures,
such as, eg, clathrates or nanostructures, at both higher and lower densities compared with …

The nucleation of crystals from liquid melt is often characterized by a competition between
different crystalline structures or polymorphs and can result in nuclei with heterogeneous …

In nanometric cutting, the deformation mechanism is significantly affected by the cutting
temperature. In this paper, molecular dynamics simulation was conducted to investigate the …