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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 01 2023
Journal Name
Baghdad Science Journal
A New Model Design for Combating COVID -19 Pandemic Based on SVM and CNN Approaches
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       In the current worldwide health crisis produced by coronavirus disease (COVID-19), researchers and medical specialists began looking for new ways to tackle the epidemic. According to recent studies, Machine Learning (ML) has been effectively deployed in the health sector. Medical imaging sources (radiography and computed tomography) have aided in the development of artificial intelligence(AI) strategies to tackle the coronavirus outbreak. As a result, a classical machine learning approach for coronavirus detection from      Computerized Tomography (CT) images was developed. In this study, the convolutional neural network (CNN) model for feature extraction and support vector machine (SVM) for the classification of axial

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Publication Date
Fri Jun 01 2012
Journal Name
Journal Of Economics And Administrative Sciences
Crisis management effective of business organizations in the era of managerial technique: a philosophical study
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At a time of increasing human potential in the face of crises and risks through the use of technology on a large scale and steadily in various fields of life, and the vulnerability of business organizations as a result of mistakes. The failure of a sudden these errors or omissions or symptoms. Also, some crises occur outside the control of management, others caused by leakage of important information and sometimes secret may be a strategy or a new plan or new project occurs outside the organization to the opposite of what is planned. Therefore, the crisis management are critical to all organizations, because the active management of the crisis helps to ensure the continued prosperity of the organization. Here comes from the resea

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Publication Date
Wed Jan 01 2020
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees20
Opto- electrical properties of p-SnSe:S/N-Si heterojunction for solar cell application
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Publication Date
Fri Jan 20 2023
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Preparation, Characterization, Theoretical and Biological Study of new Complexes with mannich base , 2chloro –N-5-(Piperidin -1-ylmethylthio)-1, 3, 4- Thiadiazol-2-yl)acetamide
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A new Mannich base ligand was prepared by reacting the 2-chloro.-N-(5-mercapto-1, 3, 4-thiadazol -2-yl) acetamide and Piperidine in the presence (formaldehyde) (L) ligand. A series of ligand complexes were prepared from (L) with the metal ion Co (II), Ni (II), Cu (II), Pd (II), Pt (IV), and Au (III). Various spectroscopic techniques such as C.H.N.S, FTIR, UV-VIS, , 1HNMR, 13CNMR, Magnetic moment, and molar conductivity successfully characterize the obtained compounds. The M: L ratio was determined using the molar ratio method in solution. All prepared compounds' antibacterial and antifungal activity was studied against two types of bacteria and one type of fungi at a rate of 0.02M. The standard ΔH° f and ΔEb of the ligands an

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Publication Date
Thu Aug 31 2017
Journal Name
Journal Of Engineering
Reactive Adsorption Desulfurization by Nanocrystalline ZnO/Zeolite A Molecular Sieves
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      Nanocrystalline ZnO/Zeolite type A composite was prepared by simple method of operation by . the precipitation of zinc oxide and loading on zeolite 5A in one step. Characterization was made by X-ray diffraction (XRD), X-ray fluorescence(XRF), N2  adsorption- desorption for BET surface area, and Atomic force microscopy (AFM). Results showed that zinc oxide was loaded on zeolite as noticed by the characteristic peaks and was of nano scale having an average diameter of 88.57nm. The percentage loading of ZnO on zeolite A was 28.37% and the surface area was 222m2/g. The activity of the prepared catalyst was examined in the desulfurization of double hydrogenated diesel fuel. The process was investigated in a

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Publication Date
Wed Jun 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
Period of Creative Behavior for personin in Achieving Entrepreneurial for The new Organaization
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Experienced organizations in recent years, significant challenges , especially with the spread of economic globalization, making it required to provide new and better through experience , creativity and innovation to achieve the quality and high-quality products of all kinds , in order to achieve the objectives of the study and to answer its questions tested the study in the woolen Industries sector in Baghdad . The study was applied to a sample of 30 people in the senior management and the middle and lower in the company (managers of sections  , and  managers of people , and managers of the units , and office managers ) and for the processing of data and information used several statistical methods and extracted result

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Publication Date
Thu Feb 23 2023
Journal Name
Chalcogenide Letters
Studying the effect of copper on the p-ZnTe/n-AgCuInSe2/p-Si for thin films solar cell applications
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A thin film of AgInSe2 and Ag1-xCuxInSe2 as well as n-Ag1-xCuxInSe2 /p-Si heterojunction with different Cu ratios (0, 0.1, 0.2) has been successfully fabricated by thermal evaporation method as absorbent layer with thickness about 700 nm and ZnTe as window layer with thickness about 100 nm. We made a multi-layer of p-ZnTe/n-AgCuInSe2/p-Si structures, In the present work, the conversion efficiency (η) increased when added the Cu and when used p-ZnTe as a window layer (WL) the bandgap energy of the direct transition decreases from 1.75 eV (Cu=0.0) to 1.48 eV (Cu=0.2 nm) and the bandgap energy for ZnTe=2.35 eV. The measurements of the electrical properties for prepared films showed that the D.C electrical conductivity (σd.c) increase

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Publication Date
Sat Sep 30 2023
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Effect of Heterogeneity on Recovery Factor for Carbonate Reservoirs. A Case Study for Mishrif Formation in West Qurna Oilfield, Southern Iraq
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Oil recovery could be impacted by the relation between vertical permeability (Kv) and horizontal permeability (Kh) (Kv/Kh). 4816 plugs that have been getting hold of 18 wells of Mishrif formation in the West Qurna oilfield were used. Kv/Kh data provided some scatter, but the mean is ~1. Kv/Kh =1 was used for the Petrel model before upscaling according to the heterogeneity of each layer.

Kv/Kh values for Mishrif Formation in West Qurna Oilfield are 0.8 for relatively homogeneous, 0.4 for heterogeneous rock, and 0.1 for cap rocks (CRII).

   Eclipse TM was used for reservoir simulation. PVT and SCAL data e

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Publication Date
Wed Dec 01 2021
Journal Name
Journal Of Molecular Liquids
The development of new homogenous and heterogeneous catalytic processes for the treatment of low grade palm oil
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Low grade crude palm oil (LGCPO) presents as an attractive option as feedstock for biodiesel production due to its low cost and non-competition with food resources. Typically, LGCPO contains high contents of free fatty acids (FFA), rendering it impossible in direct trans-esterification processes due to the saponification reaction. Esterification is the typical pre-treatment process to reduce the FFA content and to produce fatty acid methyl ester (FAME). The pre-treatment of LGCPO using two different acid catalysts, such as titanium oxysulphate sulphuric acid complex hydrate (TiOSH) and 5-sulfosalicylic acid dihydrate (5-SOCAH) was investigated for the first time in this study. The optimum conditions for the homogenous catalyst (5-SOCAH) wer

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Publication Date
Mon Jun 30 2003
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Study of the Drying of Ethanol using Zeolite Molecular Sieves
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