Adsorption of neutral and cationic forms of lithium (Li) atom have been examined at the
surface of pristine C20 and boron/nitrogen doped (C12B8 and C12N8) fullerene-like cages …

A model of heterogeneous carbon-boron-nitrogen (CBN) nanocage was investigated in this
work for adsorbing H 2 O and H 2 S substances. To achieve this goal, quantum chemical …

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 …

Single-atom catalysts (SACs) introduce as a promising category of electrocatalysts,
especially in the water-splitting process. Recent studies have exhibited that nitrogen-doped …

RuO 2 (ruthenium oxide) material is a popular semiconductor used for a wide technological
interest. The influence of Fe substitution on the Ru coordination in the RuO 2 material has …

Since the early days of carbon nanotube (CNT) discovery, several efforts have been
dedicated to recognize the characteristic features of this novel material for applications in …

Quantum-chemical density functional theory (DFT) calculations were performed to examine
the idea complex formation of 6-thioguanine (6TG) and coronene (COR) resulting 6TG …

Examination of a promising iron-doped graphene (FG) sensor for the sulfur oxide (SO 2)
toxic gas was done in this work at the molecular and atomic scales of density functional …

Carbon monoxide (CO) is known as a deathful gas produced by burning of hydrocarbons in
a lack of enough oxygen, in which breathing CO leads to serious issues on human life …

Chelations of neutral and one–electron positive ionic alkali metals including Lithium (Li/Li+),
Sodium (Na/Na+) and Potassium (K/K+) by 3–Hydroxy–4–Pyridinone (HPO) have been …