The discovery of carbon fullerene cages and their solids opened a new avenue to build
materials from stable cage clusters as “artificial atoms” or “superatoms” instead of atoms …

Utilizing phase change materials (PCMs), which can be tailored to melt or solidify at specific
temperatures, as an energy storage medium provides an effective way to store latent thermal …

The recent surge in graphene research has stimulated interest in the investigation of various
2-dimensional (2D) nanomaterials. Among these materials, the 2D boron nitride (BN) …

We outline recent developments in quantum mechanical atomistic modelling of complex
materials properties that combine the efficiency of semi-empirical quantum-chemistry and …

Nanoparticles under a few nanometres in size have structures and material functions that
differ from the bulk because of their distinct geometrical shapes and strong quantum …

Nonlinear optical (NLO) materials have spanned a large area of science and technology
owning to their potential applications in optoelectronics. The invention of the first Ruby laser …

Boron nitride (BN) nanocage clusters of B12N12 were synthesized, and detected by laser
desorption time-of-flight mass spectrometry. The B12N12 clusters consisted of 4-and 6 …

We present a theoretical description of electron irradiation of single-walled carbon and
boron nitride nanotubes. In a first step, the anisotropy of the atomic emission energy …

This study investigates the adsorption behavior of Gemifloxacin (GFX) on the surfaces of
alkali and alkaline earth metal-encapsulated B 12 N 12 (MB 12 N 12) nanocages using …

Density functional theory calculations have been performed for alkali metal encapsulated
X12Y12 nano-cages (X= B, Al and Y= N, P) to evaluate their stability, boundary crossing …