Anticancer drug delivery is becoming a central scientific defy since it allows locating drug
release near the tumor cell and circumventing secondary side effects. Based on density …

This report aims to explore the possibility of using graphyne derivatives as UV‐light
protector. Boron (B) and nitrogen (N) atoms are systematically substituted into the structures …

A concise description of models and quantitative parameters in structural chemistry and their
interrelations, with 280 tables and> 3000 references giving the most up-to-date experimental …

First principle calculations with generalized gradient approximation were carried out to
analyse the electronic and optical properties of armchair and zigzag graphyne nanotubes …

An analysis was performed for relations between the structural parameters and the
properties of 36 carbon diamond-like phases consisting of atoms occupying …

The advances in cluster-assembled materials where clusters serve as building blocks have
opened new opportunities to develop ever more sensitive gas sensors. Here, using density …

The structural characterization of clusters or nanoparticles is essential to rationalize their
size and composition-dependent properties. As experiments alone could not provide …

The present review provides a comprehensive overview of the theoretical understanding of
inorganic, non‐carbon fullerenes and fullerene‐like particles. Special emphasis is placed on …

Using the density-functional-based tight-binding (DFTB) method a systematic study of
comparative stability, structural and electronic properties for six various monolayered …

The state-of-the-art in theoretical research directed at the search for superhard materials
based on carbon fullerenes and nanotubes has been briefly reviewed. The data available …