Browsing by Author "Shibl, Mohamed F."
Now showing items 1-20 of 29
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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. ... -
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 ... -
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 ... -
Cost estimation of synthesis and utilization of nano-adsorbents on the laboratory and industrial scales: A detailed review
( Elsevier , 2023 , Article Review)The recent regulations pertaining to the circular economy have unlocked new prospects for researchers. In contrast to the unsustainable models associated with the linear economy, integration of concepts of circular economy ... -
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 ... -
Development of Biocompatible Electrospun PHBV-PLLA Polymeric Bilayer Composite Membranes for Skin Tissue Engineering Applications
( Multidisciplinary Digital Publishing Institute (MDPI) , 2024 , Article)Bilayer electrospun fibers aimed to be used for skin tissue engineering applications were fabricated for enhanced cell attachment and proliferation. Different ratios of PHBV-PLLA (70:30, 80:20, and 90:10 w/w) blends were ... -
Electrocatalytic CO oxidation on porous ternary PdNiO-CeO2/carbon black nanocatalysts: Effect of supports and electrolytes
( Elsevier , 2023 , Article)The catalytic activity and durability of porous ternary Pd-based electrocatalysts are augmented by alloying with other metals and using supports, however, the effect of supports and electrolytes at varied pH on the ... -
Highly exfoliated Ti3C2T: XMXene nanosheets atomically doped with Cu for efficient electrochemical CO2reduction: An experimental and theoretical study
( Royal Society of Chemistry , 2022 , Article)Ti3C2Tx MXene nanostructures have garnered attention for various catalytic applications due to their built-in electronic properties. Herein, we rationally design highly exfoliated two-dimensional Ti3C2Tx nanosheets (Tx = ... -
Hydrogen bond coupling in sodium dihydrogen triacetate
( Springer Verlag , 2014 , Article)The coupling of hydrogen bonds is central to structures and functions of biological systems. Hydrogen bond coupling in sodium dihydrogen triacetate (SDHTA) is investigated as a model for the hydrogen bonded systems of the ... -
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. ... -
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 ... -
The interface of machine learning and carbon quantum dots: From coordinated innovative synthesis to practical application in water control and electrochemistry
( Elsevier , 2024 , Article Review)Not long ago, carbon quantum dots (CQDs) came into view as a revolutionary class of materials, propelling advancements in water remediation and electrochemical technology. This comprehensive review explores the cutting-edge ... -
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 ... -
Lignin and lignocellulosic materials: A glance on the current opportunities for energy and sustainability
( Springer International Publishing , 2021 , Book chapter)Fossil fuels are running out fast. The energy demand is one of the largest challenges humankind has ever faced. Applications targeting renewable resources that are nonpetroleum based are booming. The scientific community ... -
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 ... -
Multi-layer multi-configuration time-dependent Hartree (ML-MCTDH) approach to the correlated exciton-vibrational dynamics in the FMO complex
( American Institute of Physics Inc. , 2016 , Article)The coupled quantum dynamics of excitonic and vibrational degrees of freedom is investigated for high-dimensional models of the Fenna-Matthews-Olson complex. This includes a seven- and an eight-site model with 518 and 592 ... -
Multilayer-MCTDH approach to the energy transfer dynamics in the LH2 antenna complex
( Institute of Physics Publishing , 2017 , Article)The multilayer multiconfiguration time-dependent Hartree method is used to study the coupled exciton–vibrational dynamics in a high-dimensional nonameric model of the LH2 antenna complex of purple bacteria. The exciton–vibrational ... -
Pyrolytic elimination of ethylene from ethoxyquinolines and ethoxyisoquinolines: a computational study
( Nature Research , 2023 , Article)This work reports a thermo-kinetic study on unimolecular thermal decomposition of some ethoxyquinolines and ethoxyisoquinolines derivatives (1-ethoxyisoquinoline (1-EisoQ), 2-ethoxyquinoline (2-EQ), 3-ethoxyquinoline (3-EQ), ... -
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 ... -
Reprint of “The effect of site-specific spectral densities on the high-dimensional exciton-vibrational dynamics in the FMO complex”
( Elsevier B.V. , 2018 , Article)© 2017 Elsevier B.V. The coupled exciton-vibrational dynamics of a three-site model of the FMO complex is investigated using the Multi-layer Multi-configuration Time-dependent Hartree (ML-MCTDH) approach. Emphasis is put ...
