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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
Tue Aug 20 2024
Journal Name
مجلة جامعة ذي قار لعلوم التربية البدنية
A historical approach to the games of futsal and blind football
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Futsal and blind football are group games of a competitive nature due to their excitement, excitement, fun, and aesthetic goals with charming artistic touches. This explains the public's passion for these two games, whether healthy people or blind people play them, to expand their vision and knowledge. About these two games, a historical approach is presented about their origins, development, and how they became globally recognized competitive sports with unified rules and world championships at various levels. Studying the origin and global spread of both futsal and blind football and identifying the most prominent developments in the rules and tools for futsal and blind football. The most important findings were that both futsal and footb

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Publication Date
Tue Jan 01 2019
Journal Name
Plant Archives
The role and importance of amino acids within plants: A review
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Scopus
Publication Date
Wed May 01 2024
Journal Name
Journal Of Physics: Conference Series
Effect of Sulfur on Characterization of AgInSe<sub>1.8</sub>S<sub>0.2</sub> Thin Film and n-AgInSe<sub>1.8</sub>S<sub>0.2</sub> / p-Si Solar Cell
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Abstract Ternary Silver Indium selenide Sulfur AgInSe1.8S0.2 in pure form and with a 0.2 ratio of Sulfur were fabricated via thermal evaporation under vacuum 3*10-6 torr on glasses substrates with a thickness of (550) nm. These films were investigated to understand their structural, optical, and Hall Characteristics. X-ray diffraction analysis was employed to examine the impact of varying Sulfur ratios on the structural properties. The results revealed that the AgInSe1.8S0.2 thin films in their pure form and with a 0.2 Sulfur ratio, both at room temperature and after annealing at 500 K, exhibited a polycrystalline nature with a tetragonal structure and a predominant orientation along the (112) plane, indicating an enhanced de

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Publication Date
Wed Mar 30 2022
Journal Name
Journal Of Economics And Administrative Sciences
Comparing Some Methods of Estimating the Parameters and Survival Function of a Log-logistic Distribution with a Practical Application
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The Log-Logistic distribution is one of the important statistical distributions as it can be applied in many fields and biological experiments and other experiments, and its importance comes from the importance of determining the survival function of those experiments. The research will be summarized in making a comparison between the method of maximum likelihood and the method of least squares and the method of weighted least squares to estimate the parameters and survival function of the log-logistic distribution using the comparison criteria MSE, MAPE, IMSE, and this research was applied to real data for breast cancer patients. The results showed that the method of Maximum likelihood best in the case of estimating the paramete

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Publication Date
Thu Oct 01 2020
Journal Name
International Communications In Heat And Mass Transfer
Thermal behaviour of the flow boiling of a complex nanofluid in a rectangular channel: An experimental and numerical study
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Publication Date
Tue Jan 01 2019
Journal Name
Biochemical And Cellular Archives
The diagnostic validity of P16<inf>INK4A</inf> for cervical carcinoma in a group of Iraqi women infected with HPV
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Scopus
Publication Date
Thu Dec 01 2011
Journal Name
International Review Of Physics (e-journal) (irephy)
Red shift band enhancement of the nanostructure ZnO100-xAlx thin films as a function of Al concentration for optoelectronic applications
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Publication Date
Sun Oct 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
The role of Job Engagement for Employees in ensuring customer loyalty :Applied research in a Sample of private Iraq banks
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ABSTRACT

      The current research aims at highlighting the role of engagement of a sample of employees who works in some of the Iraqi private banks in terms of their interaction , commitment and enthusiasm and the positive impact they own regarding their job and devote their efforts to achieve the core purpose  which is customer loyalty. The problem was expressed through a number of intellectual and practical questions.

In order to achieve the aim of the research the quantitative analytical method was used depending on a questionnaire as a basic tool to collect research data and the qualitative survey method depending on semi-structured interviews which were distrib

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Crossref (2)
Crossref
Publication Date
Wed Jan 31 2024
Journal Name
Journal Of The Faculty Of Medicine Baghdad (jfacmed Baghdad)
The Role of Activin A levels, Body Mass Index and Beta-Human Chorionic Gonadotropin in Ectopic Pregnancies and Missed Abortions – A Study on a Group of Iraqi Women
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Publication Date
Wed Sep 30 2020
Journal Name
College Of Islamic Sciences
Arabization and its contemporary applications A jurisprudential study of the provisions and certifications of Arabization and migration
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The place in which the person lives and his geographical and social environment have a great impact on building his personality, belief and culture, Islam has alerted the importance of the Muslim to make sure to choose the appropriate place in which he resides and dwells in that it is compatible with his religion and belief in order to ensure communication with Islamic knowledge in a way that enhances his belief Arabization occurs when a person makes himself an Arab by living the life of the Bedouins, and creates the morals of the Bedouins from the inhabitants of the Badia with its harshness, cruelty, ignorance and lack of understanding in religion and far from the sources of knowledge of Islamic knowledge. Blasphemy and polytheism, and

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