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Tubular Magnetic Shielding Scan (TMSS): A New Technique for Molecular Space Exploration. (i) The Case of Aromaticity of Benzene and [<i>n</i>]Paracyclophanes
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Both traditional and novel techniques were employed in this work for magnetic shielding evaluation to shed new light on the magnetic and aromaticity properties of benzene and 12 [n]paracyclophanes with n = 3–14. Density functional theory (DFT) with the B3LYP functional and all-electron Jorge-ATZP and x2c-TZVPPall-s basis sets was utilized for geometry optimization and magnetic shielding calculations, respectively. Additionally, the 6-311+G(d,p) basis set was incorporated for the purpose of comparing the magnetic shielding results. In addition to traditional evaluations such as NICS/NICSzz-Scan, and 2D-3D σiso(r)/σzz(r) maps, two new techniques were implemented: bendable grids (BGs) and cylindrical grids (CGs) of ghost atoms (Bqs). BGs allow for the recording of magnetic shielding from the bent ring levels of [n]pCPs, while CGs provide tubular magnetic shielding scan (TMSS) maps detailing the magnetic shielding from a cylindrical region above and below the ring frame. Our findings suggest that smaller [n]pCPs with n < 6 exhibit deviations in the magnetic shielding above and below the ring, indicating a broken electron delocalization under the ring. In contrast, larger [n]pCPs tend to behave similarly to benzene in terms of magnetic shielding. Moreover, we found that shorter polymethylene chains of [n]pCPs exhibit significantly higher magnetic shielding interactions with the ring. Both of the above techniques offer new and promising tools for characterizing nonplanar aromatic compounds, thereby contributing to a deeper understanding of their magnetic and electronic properties.

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Publication Date
Fri Jul 01 2022
Journal Name
Structures
Reliability analysis of deteriorated post-tensioned concrete bridges: The case study of Ynys-y-Gwas bridge in UK
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Concrete structures are exposed to aggressive environmental conditions that lead to corrosion of the embedded reinforcement and pre-stressing steel. Consequently, the safety of concrete structures may be compromised, and this requires a significant budgets to repair and maintain critical infrastructure. Prediction of structural safety can lead to significant reductions in maintenance costs by maximizing the impact of investments. The aim of this paper is to establish a framework to assess the reliability of existing post-tensioned concrete bridges. A time-dependent reliability analysis of an existing post-tensioned involving the assessment of Ynys-y-Gwas bridge has been presented in this study. The main cause of failure of this bridge was c

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Publication Date
Fri Dec 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
A Comparison between Methods of Laplace Estimators and the Robust Huber for Estimate parameters logistic regression model
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The logistic regression model regarded as the important regression Models ,where of the most interesting subjects in recent studies due to taking character more advanced in the process of statistical analysis .                                                

The ordinary estimating methods is failed in dealing with data that consist of the presence of outlier values and hence on the absence of such that have undesirable effect on the result.    &nbs

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Publication Date
Sun Jan 01 2017
Journal Name
Aro-the Scientific Journal Of Koya University
A Comparative Study for String Metrics and the Feasibility of Joining them as Combined Text Similarity Measures
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Publication Date
Sun Jan 01 2017
Journal Name
Engineering And Technology Journal
Study of the Diffusion Coefficient and Hardness for a Composite Material when Immersed in Different Solutions Polymer
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Publication Date
Tue Apr 28 2020
Journal Name
Journal Of Law And Humanities Sciences
Fair compensation for expropriation for the public benefit (A comparative study)
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The right to property is one of the most fundamental rights enjoyed by individuals, and most national constitutions and laws, as well as international conventions, have to be respected and protected only in accordance with the economic and social development of the country (the so-called public benefit) and in return for just compensation. What is fair compensation?

Publication Date
Wed Aug 01 2018
Journal Name
Journal Of Zankoy Sulaimani - Part A
A Comparison Study on the Formation of Administrative and Leadership Policies for the Team and Individual Olympic Games in the Iraqi National Olympic Committee
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The planning for the formation of administrative policies and guidance through leadership are important things for managing administrative processes and sporting activities. As both contribute in the stability of the administrative conditions, and their development in the sport federations, whether they both were attentive about team and individual Olympic Games. The two researchers observe that, there is a variation in the correct way of application. Particularly in the formulation of administrative policies and leadership describing it as, modern management standards for both team and individual Olympic Games in the Iraqi National Olympic Committee. That led to cause a misconception and lack of clarity for some administrators of those uni

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Publication Date
Thu Dec 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
Organizational commitment and its role in enhancing the performance of employees : exploratory search of the views of a sample of managers and employees of the General Company for Dairy Products
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Expected to The organizational commitment by employees increases their loyalty towards their organization and thus contribute to enhancing their performance , therefore this study aimed to discover the relationship and the impact between the organizational commitment (emotional commitment, standard commitment, continuous commitment) and the performance of employees in the company researched, additional to know the available organizational commitment levels of employees in the company researched and its impact on the performance of employees, Research was conducted at the General Company for products in the dairy to achieve the goals of research has been developed questionnaire conation (22 ) items to collect data from the study s

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Publication Date
Thu Jul 02 2020
Journal Name
International Journal Of Drug Delivery Technology
Synthesis, Antibacterial and Molecular Docking Study of Novel 2-Chloro-8-Methoxy-3-Aryl-[1,3] Benzoxazine Derivatives Using Vilsmeier Reagen
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Reducing of ethyl 4-((2-hydroxy-3-methoxybenzylidene)amino)benzoate (1) afford ethyl 4-((2-hydroxy-3-methoxybenzyl) amino)benzoate (2). Reaction of this compound with Vilsmeier reagent affords novel 2-chloro-[1,3] benzoxazine ring (3). The corresponding acid hydrazide of compound 3 was synthesized from reaction of compound (3) with hydrazine hydrate. Newly series of hydrazones(5a–i) were synthesized from reaction of acid hydrazide with various aryl aldehydes. Antibacterial activity of the hydrazones wassecerned utilizing gram-negative and gram-positive bacteria. Compound (5b) and (5c) exhibited significant antibacterial ability against both gram-negative and gram-positive bacteria, while the compounds(5a) showed mild antibacterial activit

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Publication Date
Mon Jul 20 2026
Journal Name
Plant Science Today
Investigation of oleaginous plant-associated fungi from oil-producing plants: Molecular identification and gas chromatography-mass spectrometry (GC-MS) profiling
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The study evaluated endophytic communities associated with five oil-bearing plants, including sesame, corn, sunflower, olives and castor, which were collected from Baghdad and Diyala (Iraq), evaluated their oil production capacity and identified metabolites from the lipid fraction. Out of 151 isolates were collected from 21 taxa. Aspergillus niger showed the highest frequency (6.62 %), while the genera Aspergillus and Fusarium were the most dominant endophytes. The highest oil yield was identified and recorded in Aspergillus terreus (24.12 %). While the lowest oil yield was observed in Sclerotinia spp. (3.96 %). Gas chromatography-mass spectrometry (GC-MS) analysis of A. terreus revealed a profile dominated by pentadecyl acrylate (2

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Publication Date
Sun Mar 01 2026
Journal Name
Journal Of Molecular Structure
Synthesis, characterization, DFT calculations, molecular docking, ADMET analysis and biological activity of Schiff base metal complexes against colon cancer cells
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