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An Insight into Geometries and Catalytic Applications of CeO2 from a DFT Outlook
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Rare earth metal oxides (REMOs) have gained considerable attention in recent years owing to their distinctive properties and potential applications in electronic devices and catalysts. Particularly, cerium dioxide (CeO2), also known as ceria, has emerged as an interesting material in a wide variety of industrial, technological, and medical applications. Ceria can be synthesized with various morphologies, including rods, cubes, wires, tubes, and spheres. This comprehensive review offers valuable perceptions into the crystal structure, fundamental properties, and reaction mechanisms that govern the well-established surface-assisted reactions over ceria. The activity, selectivity, and stability of ceria, either as a stand-alone catalyst or as supports for other metals, are frequently ascribed to its strong interactions with the adsorbates and its facile redox cycle. Doping of ceria with transition metals is a common strategy to modify the characteristics and to fine-tune its reactive properties. DFT-derived chemical mechanisms are surveyed and presented in light of pertinent experimental findings. Finally, the effect of surface termination on catalysis by ceria is also highlighted.

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Publication Date
Tue Jun 14 2022
Journal Name
Chemical Papers
Nile red based dye D–π–A as a promising material for solar cell applications
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A recently reported Nile red (NR) dye conjugated with benzothiadiazole species paves the way for the development of novel organic-based sensitizers used in solar cells whose structures are susceptible to modifications. Thus, six novel NR structures were derived from two previously developed structures in laboratories. In this study, density functional theory (DFT) calculations and time-dependent DFT (TD-DFT) were used to determine the optoelectronic properties of the NR-derived moieties such as absorption spectra. Various linkers were investigated in an attempt to understand the impact of π-linkers on the optoelectronic properties. According to the findings, the presence of furan species led to the planarity of the molecule and a reduction

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Publication Date
Sat Sep 30 2017
Journal Name
College Of Islamic Sciences
legitimacy           Revolution of Imam Hussein From an Islamic perspective
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The sole aim of the tribe of the Messenger of Allah (PBUH) and his basilica was to revoke the Umayyad heresy and to refute the suspicions through which they climbed to the top of the pyramid of power and legitimized the leadership of Muslims (heresy of hereditary rule) with the sword and blood. Therefore, Imam Hussein (peace be upon him) began his Ashura process with his short divine message in its words and great in its vocabulary and content and even the future of Mohammedan Islam over the times and spaces - what we will see in the folds of research, God willing.

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Publication Date
Mon Feb 14 2022
Journal Name
Journal Of Educational And Psychological Researches
Methods of Achieving Mental Health from an Islamic Perspective
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The aim of the research is to identify the methods of achieving mental health from an Islamic perspective by using an analytical approach. The methods that were explained: strengthen the spiritual side to control the motives and emotion s overcome the whims of the soul, fear of God and treat mental illness from an Islamic point of view by recognizing self, assurance, foresight, learning and acquiring new trends. Conclusion: we can achieve mental health by optimism, not despair, the compatibility of the Muslim with himself and with others, Consistency, emotional balance, and patience in difficult situations. Islam has attributes that make an individual feels    psychological security. Thus, all these elements achiev

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Publication Date
Wed Jun 29 2016
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
EFFECT OF USE MICROWAVE RADIATION IN SOM FOODS AND IABORATORY APPLICATIONS.: EFFECT OF USE MICROWAVE RADIATION IN SOM FOODS AND IABORATORY APPLICATIONS.
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study the effect of radiation microwave (MW) in inhibition the growth of some types of bacteria in a minced meat and barker were exposed to MW for different times included (0, 10, 20, 30 and 40) sec.The results showed a high inhibition rate for 40 sec, reached to 100%. It is the other side studied the effect of microwave radiation against four types of bacteria included (Staphylococcus aureus, Escherichia coli, Proteus mirabilis and Klebsiella spp), when were exposed to for (0, 5, 10, 20, 30 and 40) sec the inhibition ratio reached to 100% in each of the Proteus mirabilis and Klebsiella spp at 30 sec and Staphylococcus aureus and Escherichia coli at 40sec. using MW in the sterilization media, such as Nutrient agar, Macconkey agar and Man

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Publication Date
Tue Dec 30 2008
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
The Effect of TCE Addition on the Performance of Catalytic Isomerization of n-Hexane
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n-Hexane conversion enhancement was studied by adding TCE (Trichloro-ethylene) on feed stream using 0.3%Pt/HY zeolite catalyst. All experiments were achieved at atmospheric pressure and on a continuous laboratory unit with a fixed bed reactor at a temperature range 240-270◦C, LHSV 1-3h-1, H2/nC6 mole ratio 1-4.
By adding 435 ppm of TCE, 49.5 mole% conversion was achieved at LHSV 1h-1, temperature of 270ºC and H2/nC6 mole ratio of 4, while the conversion was 18.3 mol% on the same catalyst without adding TCE at the same conditions. The activation energy decreased from 98.18 for pure Pt/HY zeolite to 82.83 kJ/mole by adding TCE. Beside enhancement the activity, selectivity and product distribution enhanced by providing DMB (Dimethyl b

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Publication Date
Sun Jan 01 2023
Journal Name
Process Safety And Environmental Protection
Applications of advanced oxidation processes (Electro‑Fenton and sono‑electro‑Fenton) for COD removal from hospital wastewater: Optimization using response surface methodology
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Publication Date
Fri Jan 31 2025
Journal Name
Passer Journal Of Basic And Applied Sciences
Enhanced Security Taxonomy for Fog-Enabled VANETs: A Comprehensive Survey on Attacks, Challenges, Applications and Architectures
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Vehicular Ad Hoc Networks (VANETs) are integral to Intelligent Transportation Systems (ITS), enabling real-time communication between vehicles and infrastructure to enhance traffic flow, road safety, and passenger experience. However, the open and dynamic nature of VANETs presents significant privacy and security challenges, including data eavesdropping, message manipulation, and unauthorized access. This study addresses these concerns by leveraging advancements in Fog Computing (FC), which offers lowlatency, distributed data processing near-end devices to enhance the resilience and security of VANET communications. The paper comprehensively analyzes the security frameworks for fog-enabled VANETs, introducing a novel taxonomy that c

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Publication Date
Fri Apr 14 2023
Journal Name
Journal Of Big Data
A survey on deep learning tools dealing with data scarcity: definitions, challenges, solutions, tips, and applications
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Abstract<p>Data scarcity is a major challenge when training deep learning (DL) models. DL demands a large amount of data to achieve exceptional performance. Unfortunately, many applications have small or inadequate data to train DL frameworks. Usually, manual labeling is needed to provide labeled data, which typically involves human annotators with a vast background of knowledge. This annotation process is costly, time-consuming, and error-prone. Usually, every DL framework is fed by a significant amount of labeled data to automatically learn representations. Ultimately, a larger amount of data would generate a better DL model and its performance is also application dependent. This issue is the main barrier for</p> ... Show More
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Publication Date
Thu Jan 30 2020
Journal Name
Neuroquantology
HOMO-LUMO Energies and Geometrical Structures Effecton Corrosion Inhibition for Organic Compounds Predict by DFT and PM3 Methods
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A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolut

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Publication Date
Fri Sep 01 2023
Journal Name
Iraqi Journal Of Physics
Study the Electronic and Spectroscopic Characteristics of p-n Heterojunction Hybrid (Sn10O16/C24O6) via Density Functional Theory (DFT)
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The electronic characteristics, including the density of state and bond length, in addition to the spectroscopic properties such as IR spectrum and Raman scattering, as a function of the frequency of Sn10O16, C24O6, and hybrid junction (Sn10O16/C24O6) were studied. The methodology uses DFT for all electron levels with the hybrid function B3-LYP (Becke level, 3-parameters, Lee–Yang-Parr), with 6-311G (p,d)  basis set, and Stuttgart/Dresden (SDD) basis set, using Gaussian 09 theoretical calculations. The geometrical structures were calculated by Gaussian view 05 as a supplementary program. The band gap was calculated and compared to the measured valu

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