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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 Mar 09 2015
Journal Name
Monthly Notices Of The Royal Astronomical Society
A reliable iterative method for solving Volterra integro-differential equations and some applications for the Lane–Emden equations of the first kind
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Publication Date
Tue Nov 25 2025
Journal Name
Inorganic Chemistry Communications
Synthesis, spectroscopic and single-crystal analysis, and DFT studies of N₂O₂ diamine coordination complexes: solvent-driven geometry switching and NLO properties
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The design of coordination compounds with solvent-responsive optical properties remains a central challenge in molecular photonics. Here, we describe the synthesis and full characterisation of a symmetrical tetradentate diamine ligand, 3,3′-((1,2-phenylenebis(azanediyl))- bis(methanylylidene))bis(pentane-2,4-dione) (H₂L), and its neutral square-planar complexes [M(L)] (M(II) = Co, Ni, Cu). The Cu(II) complex crystallised as [Cu(L)]⋅0.5 (pyrazine), adopting a nearly square-planar geometry (τ₄ = 0.06) in the solid state, as confirmed by single-crystal X-ray diffraction. In DMSO solution, UV–Vis spectra revealed reversible axial coordination of two solvent molecules, driving a transformation to a distorted octahedral geometry. Struc

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Publication Date
Tue Apr 30 2024
Journal Name
International Review Of Electrical Engineering (iree)
Enhancing Efficiency in Distribution Power Networks by Power Factor Controlling of Renewable Energy Generators: a Case Study of Iraqi Wasit Network
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Integrating Renewable Energy (RE) into Distribution Power Networks (DPNs) is a choice for efficient and sustainable electricity. Controlling the power factor of these sources is one of the techniques employed to manage the power loss of the grid. Capacitor banks have been employed to control phantom power, improving voltage and reducing power losses for several decades. The voltage sag and the significant power losses in the Iraqi DPN make it good evidence to be a case study proving the efficiency enhancement by adjusting the RE power factor. Therefore, this paper studies a part of the Iraqi network in a windy and sunny region, the Badra-Zurbatya-11 kV feeder, in the Wasit governorate. A substation of hybrid RE sources is connected to this

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Publication Date
Tue Feb 13 2018
Journal Name
Chemistry Central Journal
Effect of crosslinking concentration on properties of 3-(trimethoxysilyl) propyl methacrylate/N-vinyl pyrrolidone gels
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Publication Date
Mon Jun 16 2025
Journal Name
مجلة كلية التربية الاساسية
A MINI-REVIEW ON THE FABRICATION OF EXPANDED GRAPHITE AND ITS METAL OXIDE COMPOSITES FOR THE PHOTODEGRADATION OF DYES
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This mini review provides an overview of methods for manufacturing expanded graphite (EGT) and the use of its composites with metal oxides in the field of photodegradation of dyes. Dyes from textile manufacturing represent a significant environmental pollution problem in waterways worldwide, highlighting the need for environmentally friendly and efficient technologies to remove dyes from industrial and local wastewater. Photodegradation technologies offer a low-cost, sustainable solution with minimal secondary pollution. Carbon-based materials, such as expanded graphite, are advantageous in enhancing catalytic activity. Accordingly, this review will explore the different fabrication techniques of expanded graphite and summarize the recent d

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Publication Date
Sun Jul 01 2001
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
New record of ground pearls, Porphyrophora tritici (Bod.) (Homoptera, Margarodidae) as a pest of wheat in Iraq
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The ground pearls, Porphyrophora tritici (Bod.) is a new insect pest on wheat recorded for
the first time from Mousl Province, North of Iraq.

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Publication Date
Wed Oct 17 2018
Journal Name
Journal Of Economics And Administrative Sciences
the role of marketing intelligence in promoting new product policies.a sample survey of workers in a number of mineral water plants in dohuk governorate
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Marketing Intelligence is one of the important methods of collecting information about competitors ' products and changes in customers ' tastes and needs that contribute to determining the policies to be followed in product development.

The problem of research, which seeks to be answered by the extent to which the companies in question have the appropriate and effective mechanisms to develop their products, and the nature of the relationship between the components of marketing intelligence and new product development policies. The importance of research is determined by the importance of obtaining important and necessary information to make the appropriate decision on the development of the new product an

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Publication Date
Tue Jun 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
The Specificity of Government Expenditure Decisions and their Reflection in Financial Performance / Case Study in Diyala Governorate Sewerage Directorate
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The research examines the extent to which government spending decisions can affect the level of the financial performance of the directorate. The research problem was based on the financial reality of the Directorate of Sewerage of Diyala province. Spending on the Directorate of the research area. To achieve a set of objectives: indicate the impact of government spending decisions on financial performance, the use of financial analysis to assess the performance of the Directorate. The research adopted financial analysis tools, a set of financial ratios, through which the spending decisions taken by the Directorate of the field of research will be evaluated, and during the period (2014-2018). The research also adopted statistical

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Publication Date
Fri Dec 01 2017
Journal Name
Rawaa Emad Jaloud And Fadia Falahfadia Falah
Isolation and Identification of Fungal Propagation in Iraqi Meat and Detection of Aflatoxin B1 Using ELISA Technique
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Publication Date
Sun Feb 15 2026
Journal Name
Journal Of Physical Education
A study of some variables biomechanics in clean and jerk for the world champions men and women
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