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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
Thu Nov 03 2022
Journal Name
Frontiers In Applied Mathematics And Statistics
Prey fear of a specialist predator in a tri-trophic food web can eliminate the superpredator
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We propose an intraguild predation ecological system consisting of a tri-trophic food web with a fear response for the basal prey and a Lotka–Volterra functional response for predation by both a specialist predator (intraguild prey) and a generalist predator (intraguild predator), which we call the superpredator. We prove the positivity, existence, uniqueness, and boundedness of solutions, determine all equilibrium points, prove global stability, determine local bifurcations, and illustrate our results with numerical simulations. An unexpected outcome of the prey's fear of its specialist predator is the potential eradication of the superpredator.

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Publication Date
Fri Feb 08 2019
Journal Name
Iraqi Journal Of Laser
Writing of a Bragg Grating on a D-shaped Optical Fiber Using the KrF Excimer Laser
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Fiber Bragg Grating has many advantages where it can be used as a temperature sensor, pressure sensor or even as a refractive index sensor. Designing each of this fiber Bragg grating sensors should include some requirements. Fiber Bragg grating refractive index sensor is a very important application. In order to increase the sensing ability of fiber Bragg gratings, many methods were followed. In our proposed work, the fiber Bragg grating was written in a D-shaped optical fiber by using a phase mask method with KrFexcimer. The resultant fiber Bragg grating has a high reflectivity 99.99% with a Bragg wavelength of 1551.2 nm as a best result obtained from a phase mask with a grating period of 1057 nm. In this work it was found that the rota

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Publication Date
Wed Feb 15 2023
Journal Name
International Journal Of Emerging Technologies In Learning (ijet)
Instructional Design According to the Repulsive Learning Model and its Impact on the Achievement of Chemistry and Lateral Thinking for Third-Grade Intermediate Students
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Identify the effect of an educational design according to the repulsive (allosteric) learning model on the achievement of chemistry and lateral thinking. The sample consisted of (59) students from third-grade intermediate students. They were randomly distributed into two groups (experimental and control), and the equivalence was done in (chronological age, previous achievement in chemistry, intelligence, lateral thinking). The (30) students from experimental group were taught according to the instructional design, other 29 students from the (control) group were taught according to the usual method. Two tests done, one of them is an achievement test consisted of (30) items of the type of multiple choice, the other was a lateral think

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Publication Date
Wed Sep 30 2020
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The added value of internal audit and its role in achieving independence and responsibility: applied research in the Rafidain State Company for Dams implementation
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The added value of internal audit greatly contributes to adding value to the institution, but most departments of economic units in Iraq neglected the role of internal audit and the added value that can be achieved by those institutions, since the term added value of internal audit is a relatively vague term from the premise that what cannot be measured is difficult Determine it, and perhaps descriptive standards for it is the extent of compliance with international auditing standards (IIA).

The research aims to study the procedures and results of auditing to verify that they have given an added value to the audit with a positive impact, develop its aspects and research, identify deficiencies for the audi

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Publication Date
Sun Mar 15 2020
Journal Name
Al-academy
Semiotic Transformations in Scenography of the Iraqi Theatre Show "The Play of Ali Al-Wardi and his Opponent- A Model": باسم محمد احمد حسن
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      Semiotics has been through wide experiences in various human sciences, especially in the fields of poetry, novel and myths. But its interest in the theatre and drama was much less and unique despite the richness of the theatrical connection as it is a probable field for the semiotic investigation which may require the semiotic approach in dealing with the theatrical and dramatic show during the two processes of: structural construction and deconstruction starting from a set of overlapping and interconnected texts inside the show, which can be limited in the text, then it would be difficult to semiotically cover all these complex and tricky texts. The theatre in its structural and aesthetic construction is c

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Publication Date
Thu Dec 30 2004
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
The Influence of Temperature and Flow Velocity on the Corrosion Inhibition of Low Carbon Tubes in Recirculating Water System by a Dicomponent Inhibitor Blend
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Publication Date
Mon Jan 29 2018
Journal Name
Environmental Earth Sciences
A preliminary assessment of the geochemical factors affecting groundwater and surface water quality around the rural communities in Al-Anbar, Western Desert of Iraq
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Publication Date
Fri Mar 20 2020
Journal Name
International Journal Of Dental Hygiene
A randomized double‐blind clinical trial to evaluate the efficacy of chlorhexidine, antioxidant, and hyaluronic acid mouthwashes in the management of biofilm‐induced gingivitis
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Abstract<sec><title>Objectives

To investigate the antiplaque and antigingivitis efficacy in addition to evaluating side effects and subjects’ perceptions of three commercially available mouthwashes.

Methods

This study was a double‐blind, parallel, and short‐term trial. A total of 75 dental students with biofilm‐induced gingivitis were included in the final analysis of the current study. Clinical parameters (plaque index and bleeding on probing) and the staining effect were measured at baseline and after 7 days. In addition, a VAS‐based assessment questionnaire was completed by the participants.

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Publication Date
Thu Dec 31 2020
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The dimensions of organizational confidence and its relationship to achieving the strategic position of banks: is an applied research on a sample of private Iraqi banks
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The research aims to show the dimensions of organizational trust represented by (administrative policies opportunities for innovation and self innovation and self- realization,availability of information,prevailing organizational values) and its reiationship to achieving the strategic position of banks represented by formation of expectations,buiiding networks,learning operations As the research was applied in each of the banks (middle east)Iraqi investment,Al-Ahly Iraqi, Business Bay, Al- Mansour investment bank),the qusestionnaire was adopted as a tool to collect data and information from the sample number (138)who are in the site (department director, division ,M.division director ,division officer, unit officer)the statistica

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Publication Date
Sat Jan 01 2022
Journal Name
Materials Science For Energy Technologies
New organic PVC photo-stabilizers derived from synthesised novel coumarine moieties
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