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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 Mar 31 2022
Journal Name
Iraqi Geological Journal
Development of New Models to Determine the Rheological Parameters of Water-Based Drilling Fluid using Artificial Neural Networks
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It is well known that drilling fluid is a key parameter for optimizing drilling operations, cleaning the hole, and managing the rig hydraulics and margins of surge and swab pressures. Although the experimental works represent valid and reliable results, they are expensive and time consuming. In contrast, continuous and regular determination of the rheological fluid properties can perform its essential functions during good construction. The aim of this study is to develop empirical models to estimate the drilling mud rheological properties of water-based fluids with less need for lab measurements. This study provides two predictive techniques, multiple regression analysis and artificial neural networks, to determine the rheological

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Publication Date
Wed Jan 01 2020
Journal Name
Journal Of The Faculty Of Languages
A Psychological Reading of The Problem of the Black in John Steinbeck’s Of Mice and Men
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Publication Date
Thu Jan 02 2020
Journal Name
Journal Of The College Of Languages (jcl)
A Psychological Reading of The Problem of the Black in John Steinbeck’s Of (Mice and Men)
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The present paper applies Fanon Psychological reading of the problem of the Black introduced in his book Black Skin White Mask to Crooks, The black Character in John Steinbeck’s  Of Mice and Men. The analysis of this character infers three essential points regarding the artistic achievement of the author. First, he uses a fictional character that offers a psychological interpretation of the black problem of alienation and loneliness in a way that does not disgrace the black. Second, he applies Fanon’s way of showing the various attitudes that the black adopts in contact with the white society. Third, he affirms that the black inferiority complex comes as a result of double proc

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Publication Date
Wed Jun 19 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Effect Wisdom Management in Defferentiation Strategy for Service Operations Exploratory: Search of the Views of A Sample of the Officials in the General Establishment of Civil Aviation
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Today, the success or failure of organizations depends to possess the wisdom of their managers promised that the key to organizational success of the business environment, making the right decisions, and create the ability to work and think towards discrimination of products and services the organization . Seek this research to investigation the relationship between the wisdom management and differentiation strategy for service operations . It was a test of that relationship in light of the results of the analysis of the data collected through the questionnaire distributed on a sample from (98) Director Mangers, head of department and head of division in  the General Establishment of Civil Aviation . The research used descriptive st

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Publication Date
Mon Jun 01 2015
Journal Name
The European Physical Journal Applied Physics
A carbon nanotubes photoconductive detector for middle and far infrared regions based on porous silicon and a polyamide nylon polymer
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Publication Date
Sun Feb 03 2019
Journal Name
Journal Of The College Of Education For Women
Thinking Styles And Its Relationship With The Need for Cognitive for Students of University
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This study aims to recognize the most common thinking styles and level of the need for cognitive university students , the relation between thinking styles and the need for cognitive, and there are differences according to gender .The sample consists of (250) males and females university students for the academic year (2013-2014), and the researcher uses two scales;" thinking styles scale (Harison &Bramson, 1986), and the need for cognitive scale" (Cacioppo, Petty & Kao , 1996).
The results show that there is difference in the range of the prevalence of the thinking styles among university students , the scientific thinking style is the most common , the students have got the arrange level of the need for cognitive , and there

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Publication Date
Fri Sep 30 2022
Journal Name
Modern Sport
A historical study of the Iraqi national team’s participation in the blind men’s goalball in the Asian Championships for the period (2014-2022)
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من الاهمية دراسة التاريخ كونه يمدنا بحلول للمشكلات المعاصرة في ضوء خبرات الماضي، ودراسة سلبيات وايجابيات هذه الحلول، وانطلاقا من مبدأ أن ذوي الإعاقة البصرية طاقة بشرية لابد من استثمارها بما يخدم تقدم وازدهار المجتمع، فمن الأهمية تسليط الضوء على هذه الفئة والإسهام بنقل صورة مشرفة عنها، قد تكون دافعا للآخرين ممن اوقفهم انطفاء شعاع النور والبصيرة عن اكمال حياتهم لشرارة امل تعيد لهم شغفهم في الحياة، وته

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Publication Date
Wed Dec 01 2021
Journal Name
Journal Of Economics And Administrative Sciences
Comparison Between Nelson-Olson Method and Two-Stage Limited Dependent Variables (2SLDV ) Method for the Estimation of a Simultaneous Equations System (Tobit Model)
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This study relates to  the estimation of  a simultaneous equations system for the Tobit model where the dependent variables  ( )  are limited, and this will affect the method to choose the good estimator. So, we will use new estimations methods  different from the classical methods, which if used in such a case, will produce biased and inconsistent estimators which is (Nelson-Olson) method  and  Two- Stage limited dependent variables(2SLDV) method  to get of estimators that hold characteristics the good estimator .

That is , parameters will be estim

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Publication Date
Wed Mar 08 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis and Characterization of Some New MixedLigand Complexes Containing Schiff Base and 3-Picoline with Some Metal Salts
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 Some metal ions (Mn+2, Co+2, Ni+2, Cu+2,Zn+2 and Cd+2) complexes of quodridentats Schiff base derived from (2-hydroxy benzaldehyde and 4,4'-methylenedianiline as primary ligand and 3-picoline (3-pic) secondary ligand  have been synthesized and characterized on the basis of their  1H ,13C-NMR, FT-IR, UV-Vis spectroscopy, conductivity measurements, elemental analysis, and magnetic moments, metal to ligands ratio in all complexes has been found to be (1:1:2) (M:Schiff base:3-pic), Schiff base behaves as neutral tetra dentate ligand with (N2,O2) system from the results obtained, the following general formula has suggested for the prepared complexes [M+2(2-mbd)(3-pic)2] and octahedral stereochemistry, Where M+2 = (Mn , Co , Ni

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Publication Date
Mon Jul 10 2023
Journal Name
Russian Journal Of Bioorganic Chemistry
Synthesis and Characterization of New 1,3,4-Oxadiazole Ring on Creatinine Derivatives Using Iodine and Study Their Anticancer Effect
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