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 …

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

Concurrence of aromaticity and hydrogen trapping potential of some atomic clusters has
drawn the attention of scientific community, although in a few cases it has been reported that …

The scientific community is engrossed in the thought of a probable solution to the future
energy crisis keeping in mind a better environment-friendly alternative. Although there are …

An in silico analysis is performed to check the hydrogen storage potential of (HF) m (m= 1–8)
and (H 2 O) n (n= 1–10) clusters. Each HF unit in (HF) m cluster can bind three H 2 …

In this chapter, we aim to deliver a brief review on the hydrogen storage material and a part
of our contribution in that, particularly focused on atomic, molecular, and ionic, small …

Although aromaticity is widely used in explaining the “extra stability” of a particular class of
organic compounds, it has not been properly defined. It is subsequently extended to several …

In this exploratory work, we have examined the impact of an external static electric field on
the H2 storage capacity of clathrate hydrates. To this end, we have chosen the 512 clathrate …

The global aromaticity of the heterofullerene C24–2nBnNn (n= 3 or 6) and C12N12 isomers
formed from the initial C24 fullerene with D6 symmetry, has been investigated using both the …