Encapsulation of various materials inside nanotubes has emerged as an effective method in
nanotechnology that facilitates the formation of novel one-dimensional (1D) structures and …

The atomic‐scale structures of chalcogenide phase‐change materials (PCMs) are directly
relevant for macroscopic properties and practical applications. In PCMs and throughout …

The development of next‐generation molecular‐electronic, electrocatalytic, and energy‐
storage systems depends on the availability of robust materials in which molecular charge …

Nanostructuring, eg, reduction of dimensionality in materials, offers a viable route toward
regulation of materials electronic and hence functional properties. Here, we present the …

The exploitation of phase-change materials (PCMs) in diverse technological applications
can be greatly aided by a better understanding of the microscopic origins of their functional …

In this paper we used ab initio random structure searching (AIRSS) to carry out a systematic
search for crystalline Na-Ge materials at both 0 and 10 GPa. The high-throughput structural …

An analysis of the electronic structure and chemical bonding in glassy Sb2Te3 is carried out
by means of density functional theory calculations, on a computer model generated by ab …

There are many examples in which the cavities of carbon nanotubes have been filled with a
variety of compounds. Unprecedented structures compared to those of the same material in …

Anticipating the low-energy arrangements of atoms in space is an indispensable scientific
task. Modern stochastic approaches to searching for these configurations depend on the …

Computational modelling of materials using machine learning (ML) and historical data has
become integral to materials research across physical sciences. The accuracy of predictions …