Silicon carbide nanotubes (SiCNTs) have attracted extensive scientific and commercial
interest due to their excellent properties. Based on the first principles, the lattice and energy …

A quick glance to the adsorption, sensing, and energy storage abilities of C20 fullerene and
its derivatives indicate that this small carbon cluster may have extraordinary properties …

We have innovatively designed and assessed the hydrogen storage properties of a single Ti-
doped C 20 nanocage and its B, N or B and N heteroatom substituted derivatives with the …

Fullerene based electronic devices are gathering much attention due to their excellent
properties. Among many of the carbon fullerenes available,'C 20′ is so far the smallest …

Haloacetonitriles (HANs) are hazardous water disinfection by-products due to their adverse
health effects. In this study, the interaction and adsorption of the key HAN pollutants on the …

The hydrogen storage properties of Ti-doped B 12 C 6 N 6 nanocage are investigated using
density functional theory with wB97XD functional and 6-311++ G (d, p) basis set. Two lowest …

This work was performed by the importance of applications of nanostructures in drug
delivery processes especially for anticancer consumption. Fluorouracil (FU) is a known …

Density functional theory (DFT) calculations were performed to investigate complex
formation of loaded tacrine (TAC) Alzheimer's drug at carbon nanotube (CNT) to make such …

Density functional theory (DFT) approach was used to perform molecular scale calculations
to examine the capability of graphene scaffold for delivery of tioguanine anticancer drug. To …

A model of heterogeneous carbon-boron-nitrogen (CBN) nanocage was investigated in this
work for adsorbing H2O and H2S substances. To achieve this goal, quantum chemical …