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Browsing Computational Chemistry by Issue Date

Browsing Computational Chemistry by Issue Date

Now showing items 1-15 of 15

Structural Increment System for 6-Vertex nido-Phosphacarboranes

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 ...
Density Functional Theory Studies of Temperature and Solvent Effect on Coordination Chemistry of Cu (II)- Trimethoprim Complexes

Zaheer Ahmed, Malik (RCMS NUST, 2018-01-23)

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 ...
DFT studies on reaction mechanism of arsenite oxidase

Jan, Faheem (RCMS NUST, 2018-06-23)

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 ...
QUANTUM CHEMICAL STUDIES OF ORGANIC LIQUID CRYSTAL AS SEMICONDUCTOR-FROM QUANTUM MECHANICS TO FLEXIBLE MATERIALS

NOSHEEN, BUSHRA (RCMS NUST., 2019-03-01)

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 ...
COMPUTATIONAL MODELLING AND SIMULATION OF CARBON DIOXIDE CAPTURE BY CARBON CAPTURING COMPOUNDS

NOWSHERWAN, JAHANZAIB (RCMS NUST., 2019-03-12)

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 ...
Modeling single and double walled Graphene Functionalization

Sultan, Aiesha (RCMS NUST., 2020-08-01)

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 ...
Structural, Electronic and Magnetic Properties of 2D MXene Monolayer for Energy storage applications. A Computational Investigation /

Tahira, Samia (SINES-NUST., 2022-03-12)

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 ...
Computational Study on Enhanced CO Sensing Properties of Boron-doped Zn12O12 Nanocluster

Ehsan, Mahnoor (SINES NUST, 2022-04-06)

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 ...
Anchored Fullerene Material for Lithium ion Battery Applications:

Ghulam Hussain, Nimrah (SINES NUST., 2022-06-01)

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 ...
Gallium and Germanium Doped Nanodiamonds for Methanol Detection: A Quantum Mechanical Investigation for Sensor Applications

Azad, Basit (SINES-NUST., 2022-12-11)

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 ...
Identification of DNA Binding modes with 2-(benzamido) Benzoic acid based Hydrazones: Spectroscopic and In-silico Evaluation

KAYANI, SARA (SINES NUST., 2023-08-03)

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 ...
Environmental Fate Monitoring and Toxicity Prediction of Pesticidal Persistent Organic Pollutants (POPs) through Modeling Approaches

Rasool, Urooj (SINES NUST., 2023-08-09)

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 ...
ENERGY DENSITY CALCULATION AND LIFETIME PREDICTION OF MXENE BASED ANODE MATERIAL FOR LIBS

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 ...
First Principles Study of Oxygen Adsorption and Dissociation on Silicene and Ni-doped Silicene for Li-Air Batteries

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 ...
Adsorption of Organo Sulphur Compounds through MoS2/G Nanohybrids for Hydrodesulphurization: A Computational Approach

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, ...

Now showing items 1-15 of 15

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