Research Units: Recent submissions
Now showing items 1-20 of 6011
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Storage of Na in 2D SnS for Na ion batteries: a DFT prediction
( Royal Society of Chemistry , 2022 , Article)The high demand for renewable and clean energy has driven the exploration of advanced energy storage systems. Sodium-ion batteries (SIBs) are considered to be potential substitutes for Li-ion batteries (LIBs) because they ... -
Inherent efficacies of pyrazole-based derivatives for cancer therapy: the interface between experiment and in silico
( Newlands Press Ltd , 2023 , Article Review)There has been an increasing trend in the design of novel pyrazole derivatives for desired biological applications. For a cost-effective strategy, scientists have implemented various computational drug design tools to go ... -
An overview of 2D metal sulfides and carbides as Na host materials for Na-ion batteries
( Elsevier , 2023 , Article Review)Both sodium-ion batteries (SIBs) and lithium-ion batteries (LIBs) operate on a similar principle and are striking for energy storage purposes. Although some electrode materials adapt favorably to LIBs, they are not pertinent ... -
Wide Nematogenic Azomethine/Ester Liquid Crystals Based on New Biphenyl Derivatives: Mesomorphic and Computational Studies
( MDPI , 2022 , Article)The thermal stability and mesomorphic behavior of a new biphenyl azomethine liquid crystal homologues series, (E)-4-(([1,1'-biphenyl]-4-ylmethylene)amino)phenyl 4-(alkoxy)benzoate, In, were investigated. The chemical ... -
In Silico Band-Gap Engineering of Cr2C MXenes as Efficient Photocatalysts for Water-Splitting Reactions
( American Chemical Society , 2022 , Article)Hydrogen is a significantly advantageous clean and sustainable energy carrier over other energy sources. Therefore, hydrogen production using water-splitting technology is a promising strategy as a clean source of energy. ... -
Removal of antibiotics from aqueous solutions: insights of competitive adsorption onto Ni-impregnated biochar of spent coffee grounds
( Springer Science and Business Media Deutschland GmbH , 2024 , Article)Antibiotics are among the most widely used pharmaceutically active compounds. Possessing the capability to adversely impact the ecological system, existence of antibiotics in the environment is an escalating concern. With ... -
Ab initio chemical kinetics of Isopropyl acetate oxidation with OH radicals
( Taylor and Francis Ltd. , 2023 , Article)Global reactivity descriptors of isopropyl acetate (IPA) and thermo-kinetic aspects of its oxidation via OH radicals have been studied. Transition state theory (TST) was utilized to estimate the bimolecular rate constants. ... -
Growing the portfolio: circular economy through water reuse in Iran
( Frontiers Media SA , 2024 , Article Review)In Iran, water scarcity is increasing due to the rapid growth in economy and population, but also due to waste and overuse. Marginal water resources (unutilized water of lower quality) can provide important options to ... -
Structural, Electronic, Optical, and potassium anodic electrochemical characteristics of 2-Dimensional Silicane: A density functional theory investigation
( Elsevier , 2023 , Article)Two-dimensional (2D) graphene-like materials have attracted tremendous interest due to their remarkable properties in nanoelectronics. To understand and characterize the various physical properties of silicane relevant to ... -
Density Functional Theory Study of Inducing Piezoelectric Response via Functionalization of a Sc2C Nanosheet: Implications for Energy Conversion and Storage
( American Chemical Society , 2023 , Article)Piezoelectricity is pivotal for applications in micro/nanoelectromechanical (MEMS/NEMS) systems. Inducing such a property into the two-dimensional Sc2CTT' MXenes (where T and T' are the functionalization atoms) via homogeneous ... -
Adsorption and diffusion of potassium on layered SnO: a DFT analysis
( Springer , 2023 , Article)Owing to their low cost, potassium-ion batteries (PIBs) are considered the best alternatives to Li-ion batteries (LIBs) due to the high abundance and reactivity of K. However, the large ionic size of K than Li, hinder the ... -
Molecular Screening and Free Energy Calculations-Based Exploration of Medicinal Phytocompounds Chemical Space to Abrogate G9R-E4R Complex from Monkeypox: A Current Global Health Threat
( Wiley-VCH , 2025 , Article)The current monkeypox virus outbreak is probably linked with the novel substitutions in the G9R protein of the replication complex. The G9R-E4R interface act as a potential druggable site for the inhibition of monkeypox ... -
Multi-cavity molecular descriptor interconnections: Enhanced protocol for prediction of serum albumin drug binding
( Elsevier , 2024 , Article)The role of human serum albumin (HSA) in the transport of molecules predicates its involvement in the determination of drug distribution and metabolism. Optimization of ADME properties are analogous to HSA binding thus ... -
Scalable nitrogen-enriched porous sub-100 nm graphitic carbon nanocapsules for efficient oxygen reduction reaction in different media
( Royal Society of Chemistry , 2023 , Article)The oxygen reduction reaction (ORR) is deemed a sustainable energy source; however, developing green, earth-abundant, and efficient noble-metal-free catalysts for efficient ORR in different media remains a grand challenge. ... -
Investigating the electrochemical properties of SnO monolayer in sodium-ion batteries
( Elsevier , 2022 , Article)The increasing energy crises have driven the world toward the exploration of clean and renewable energy sources. The selection of electrodes is a fundamental step in sodium (Na)-ion batteries (SIBs) to achieve extraordinary ... -
From Local Actions to Global Impact: Overcoming Hurdles and Showcasing Sustainability Achievements in the Implementation of SDG12
( MDPI , 2025 , Article)This study examines the progress, challenges, and successes in implementing Sustainable Development Goal 12 (SDG12), focusing on responsible consumption and production, using Qatar as a case study. The State has integrated ... -
Advances in polyhydroxyalkanoate (PHA) production from renewable waste materials using halophilic microorganisms: A comprehensive review
( Elsevier , 2025 , Article)Polyhydroxyalkanoates (PHAs) are biodegradable and biocompatible polymers that can replace conventional plastics in different sectors. However, PHA commercialization is hampered due to their high production cost resulting ... -
How Circular Are Today’s Plastics and How Circularly Are We Treating Them?
( American Chemical Society , 2025 , Article)The circularity of today’s plastics is ambiguous and often questionable on its overall environmental effect. Current practices reveal that a minimal fraction of plastics achieves true circularity, with materials being ... -
Emerging Insights into Corynebacterium Kroppenstedtii Complex Associated Breast Abscesses: A Retrospective Study
( Taylor and Francis , 2025 , Article)Introduction: Corynebacterium kroppenstedtii complex (CKC), including C. kroppenstedtii, C. parakroppenstedtii, and C. pseudokroppenstedtii, has been implicated in breast abscesses and granulomatous mastitis, presenting ... -
Evaluating indices of insulin resistance and estimating the prevalence of insulin resistance in a large biobank cohort
( Frontiers , 2025 , Article)Introduction: Insulin resistance (IR) is involved in the pathogenesis of various metabolic disorders. Several surrogate indices of IR have been proposed. We assessed the performance of seven clinically relevant indirect ...
