KHAN, SAQIB HUSSAIN((School of Interdisciplinary Engineering and Sciences(SINES),NUST,, 2025)
The refining of fossil fuels is one example of an industrial process that releases sulfurcontaining chemicals, which are harmful to both humans and the environment.
Computational modelling, Quantum Mechanics, Monte Carlo, ...
Malik, Ikram Shoukat(Research Centre for Modeling and Simulation, (RCMS), 2017)
Boron hydride clusters can incorporate a variety of heteroatoms in their clusters. These
compounds are called heteroboranes. Qualitative rules for the placement of heteroatoms in
heteroaborane clusters provide a good ...
Amar, Sara((School of Interdisciplinary Engineering and Sciences(SINES),NUST, 2024)
In the present work, the adsorption and dissociation of diatomic Oxygen Molecule O2 on the
structure of the pure Silicene. This discussion hinges on the ability to use these materials
to perform Li-air, also known as ...
NAAZ, HADIQA((School of Interdisciplinary Engineering and Sciences, (SINES)., 2024)
MXenes, two-dimensional transition metal carbides/nitrides, have gained significant attention
due to their unique properties that hold promise for overcoming limitations in lithium-ion battery
(LIB) technology. While ...
Persistent organic pollutants (POPs) are organic substances that are persistent, bioaccumulative
and toxic, (PBTs), likely to cause adverse effects on human health and environment. They are
prone to long range environmental ...
The computational analysis was performed by using density functional theory method to find
the effect of temperature and solvent on geometrically different Cu(II)-trimethoprim
complexes experimentally synthesized at two ...
This thesis focuses on investigating the intercalation binding modes of 5-Schiff bases with DNA and evaluates their toxicity and pharmacokinetics using computational and experimental techniques. The intercalation process ...
Arsenite oxidase, a Mo/Fe enzyme is involved in detoxification of arsenic (As) from AsIII to
less toxic AsV. Density functional theory (DFT) studies have been performed on the active
site model geometries of arsenite ...
Now a days, the low cost energy sources are vital to investigate the energy crises and demand of energy for high productivity. Current study involves three Parent discotic liquid crystal compounds namely (1) Benzene-1,3,5-triyl ...
Graphene is the two dimensional allotrope form of Carbon having uncommon crystal structure and has risen as an energizing leading material as a result of surprising band-gap structure. By tuning the band gap and coming ...
Carbon dioxide adsorption studies have been gaining popularity in the world since last two decades. Researchers reported CO2 adsorption on solid surfaces; however theoretical benefits for adsorption studies are still needed ...
The detection of hazardous gases and vapours has recently become more crucial for monitoring
pollution, manufacturing industrial products, and car exhaust. Researchers have recently focused a
lot of work on developing ...
In future the next generation of LIB applications in electronics and automobiles lead
to the investigation of high capacity and stable anode materials. Density functional
calculations have been applied to study the ...
CO is a threat to human life and environment. It causes CO poisoning and atmospheric pollution causing global warming. Recently detection and sensing of CO has become a huge challenge because of colorless and odorless ...
Two-dimensional material ‘MXene’ has attained a lot of attention of scientists for its outstanding and amazing properties. In this study, structural, electronic, magnetic and transport properties of Nb3C2 and Cr-doped Nb3C2 ...