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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
Mon May 01 2023
Journal Name
Journal Of Molecular Liquids
On the influence of hydrocarbons solvents on the inhibition efficiency of some organic corrosion inhibitors: Theoretical and validation studies
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Publication Date
Thu Jun 20 2019
Journal Name
Baghdad Science Journal
The Influence of Rewards on Games Flow, Challenge, and Its Effects Towards the Engagement of Malaysian Digital Traditional Games
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Games engagement has become one of the main concerns in game industry. Early study revealed that Malaysian digital traditional games are suffering with the same issue due to several factors. One of it is the lack of the game itself. Although many Malaysian traditional games have been digitized, none of them has incorporated rewards despite its importance in games engagement. Realizing the importance of rewards in games engagement, one of Malaysian traditional Congkak has been chosen to be enhanced by incorporating rewards. Experiments have been conducted among 50 gamers among the Millennials. Prior interview, game demo and human test are conducted. Experiments focused on the influence of rewards on games flow, games challenge, and its ef

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Publication Date
Fri Nov 11 2022
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The initiative of the Central Bank of Iraq and its impact on some banking activities provided by specialized banks
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Specialized banks provide their banking activities to their customers at interest rates that are determined according to the approved bank policy, which is almost similar to most or most banks. To satisfy the financial desires of customers and at the same time it is a source of the bank's profits, However, these banks have been introduced to new services that they provide with the funds of the Central Bank initiative launched at the beginning of (2016) to address the economic stagnation that befell the country due to the (financial security) crisis that the country faced in 2014. To put forward initiatives amounting to nearly (15) trillion dinars, which were put forward through private commercial and Islamic banks and specialized

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Publication Date
Thu Jul 17 2025
Journal Name
Journal Of Physical Education
The Effect of Using Teaching Aid on the Development of Straight Forehand and Backhand Shot Performance in Lawn Tennis
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The problem of the research lies in finding aiding means that improve and facilitate learning artistic skills during the main part of a teaching sessions due to their great importance in developing the accuracy of forehand and backhand skills in tennis. Players are usually faced with difficulties at the beginning of learning due to lack of coordination in ball striking thus including a teaching aid will have a positive effect on learning some forehand and backhand skills. The research aimed at designing exercises using teaching aid in tennis as well as identifying the effect of these exercises on the accuracy of performing forehand and backhand shots in tennis. The researcher used the experimental method on (38) tennis players from Al Zewra

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Publication Date
Fri Apr 16 2021
Journal Name
Pharmaceutical Medicine
The Epidemic of Substandard and Falsified Medications in Iraq: Evaluating the Effectiveness of National Pharmacovigilance Alerts to Community Pharmacies
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Publication Date
Sun Jun 01 2008
Journal Name
Baghdad Science Journal
The role of annealing temperature on the optical energy gap and Urbach energy of Se:2%Sb thin films
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The optical energy gap(Eopt) and the width of the tails of localized states in the band gap (?E) for Se:2%Sb thin films prepared by thermal co-evaporation method as a function of annealing temperature are studied in the photon energy range ( 1 to 5.4)eV.Se2%Sb film was found to be indirect transition with energy gap of (1.973,2.077, 2.096, 2.17) eV at annealing temperature (295,370,445,520)K respectively. The Eopt and ?E of Se:2%Sb films as a function of annealing temperature showed an increase in Eopt and a decrease in ?E with increasing the annealing temperature. This behavior may be related to structural defects and dangling bonds.

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Publication Date
Thu Jun 08 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
The Effect of the (Se) percentage on Compositional, Morphological and structural properties of Bi2(Te1-xSex)3 thin films
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  Alloys of Bi2[Te1-x Sex]3 were prepared by melting technique with different values of  Se percentage (x=0,0.1,0.3,0.5,0.7,0.9  and 1). Thin films of these alloys were prepared by using thermal evaporation technique under vacuum of 10-5 Torr on glass substrates, deposited at room temperature with a deposition rate (12nm/min) and a constant thickness (450±30 nm). The concentrations of the initial elements Bi, Te and Se in the Bi2 [Te1-x Sex]3 alloys with different values of Se percentage (x), were determined by XRF,The morphological and structural properties were determined by AFM and XRD techniques.  AFM images of Bi2[Te1-x Sex]3 thin films  show that the average diameter and the average surface roughness inc

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Publication Date
Sun Jan 01 2023
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees22fr
Preparation and study the partial substitution of aluminum with copper on some physical properties of the compound TlSr2Ca2Cu3O8+δ
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Publication Date
Sat Dec 15 2012
Journal Name
International Journal Of Applied Biology And Pharmaceutical Technology
EFFECT OF THE SUPPLEMENTATION OF THE LAYING QUAILS RATION WITHSESAME (SESAMUM INDICUM) SEEDS AND OIL ON EGG QUALITY TRAITS
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The aim of this study was to determine the influence of feeding diets containing different levels of sesame seeds and oil on the egg quality of laying quail. A total of 120, 10 weeks old, were randomly assigned to 1 of 5 dietary groups and fed for 12 weeks diets containing 0% sesame seeds + 0% sesame oil (control group; C) or 0.5% sesame oil (T1), 1% sesame oil (T2), 1% sesame seeds (T3), and 2% sesame seeds (T4).The study was terminated when the birds were 22 weeks of age. Egg quality characteristics involved in the present study were egg weight, yolk diameter, yolk height, yolk weight, albumen height, albumen weight,Haugh unit, shell weight, shell thickness, shell percentage, yolk percentage, and albumen percentage. The addition of sesame

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Publication Date
Sat Dec 01 2018
Journal Name
مجلة علوم التربية الرياضية
Identifying the standard levels of the most physical abilities and mobility of football players among ages (14-15) years
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Football is a game derived from the integration of football and tennis skills and some of the laws of volleyball and yard measurements, and since it is a newly created game must be studied and cover all aspects related to them to reach them to the highest levels. It is known that each game or sports activity should have Physical capabilities and motor skills, which is important to determine the level of technical performance where the abilities of the game contribute to mastering skills. The significance of the research in determining the standard levels of physical and motor abilities of the football players to help young professionals and the sponsors to increase the efficiency of these capabilities and thus raise the level of per

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