The kinetics of any adsorption reaction gives more information on the rate at which the
adsorbate is taken up by the adsorbent, which is responsible for the residence time of an …

Given the greenhouse gas emissions and future biofuels control, it is encouraged to look for
alternatives to raw materials and green granular processes in the crop to produce these …

The electronic sensitivity and reactivity of a B 36 borophene are scrutinized toward the
metronidazole (ML) drug using density functional theory calculations. The drug is mainly …

In this work, density functional theory (DFT) calculations are performed at the M06-2X/6-31+
G* level to the adsorption of COn (n= 1, 2) and HnX (n= 2, 3 and X= O, N) molecules onto …

In this work, the interaction between Flutamide (FLU) anticancer drug with nucleobases such
as cytosine, thymine, uracil, and adenine was studied by density functional theory (DFT) …

Using density functional theory calculations, the electronic sensitivity and reactivity of
pristine, Al and Si doped C 70 fullerenes are inspected toward anti-tuberculosis isoniazid …

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 …

In recent times, interest in the chemistry of conjugated nitrodienes is still significantly
increasing. In particular, the application of these compounds as building blocks to obtain …

Using density functional theory calculations, we studied the electronic and energetic
properties of–F,–NH 2, and–NO 2 functionalized Hexa-peri-hexabenzocoronene (HBC, C 42 …

In this computational inspection, influences of substituted aluminum (s) on the vibrational
frequency, infrared (IR) spectroscopy, atomic polar tensor (APT) charge, and electrostatic …