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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 Jan 01 2024
Journal Name
Journal Of The College Of Languages (jcl)
Diffusion of Italian language through literary texts: Diffusione dell’italiano attraverso i testi letterari
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  This work intends to illustrate the methods of using the authentic literary text in the process of spreading Italian, especially in Baghdad where there is a strong propensity to learn the Italian language. The concept of the language that arises from literature is an idea closely linked to the mentality of the Arab learner towards Italian culture: an idea also created by the first Arabisations of literary texts in the early years of the previous century. The research was carried out in Baghdad by two researchers, an Italianist from Baghdad and an Italian mother language linguist, with the aim of bringing together the two sectors in favor of the diffusion of the Italian language. The study also aims to clarify the models from Italian l

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Publication Date
Mon Feb 01 2016
Journal Name
Journal Of Civil Engineering Research
Distribution Factor of Curved I-Girder Bridges under Iraqi Standard Bridge Live Loads
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Publication Date
Wed Dec 01 2010
Journal Name
Iraqi Journal Of Physics
Particle-Hole State Density Calculations with Non-Equidistant Spacing Model: I. Basic Derivation
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The basic analytical formula for particle-hole state densities is derived based on the non-Equidistant Spacing Model (non-ESM) for the single-particle level density (s.p.l.d.) dependence on particle excitation energy u. Two methods are illustrated in this work, the first depends on Taylor series expansion of the s.p.l.d. about u, while the second uses direct analytical derivation of the state density formula. This treatment is applied for a system composing from one kind of fermions and for uncorrected physical system. The important corrections due to Pauli blocking was added to the present formula. Analytical comparisons with the standard formulae for ESM are made and it is shown that the solution reduces to earlier formulae providing m

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Publication Date
Tue Jun 30 2015
Journal Name
Al-kindy College Medical Journal
Gene frequency and haplotype analysis of HLA class I in patients with simple renal cysts
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Background: The study of human leukocytes (HLA) alleles, and haplotype frequencies within populations provide an important source of information for anthropological investigation, organ and hematopoietic stem cell transplantation as well as disease association, certain diseases showed association with specific alleles specially those of known or suspected hereditary origin or immunological basis, whether simple renal cyst is congenital or acquired is still unclear and need to be investigated.Objectives: To study the genetic aspect of simple renal cysts by detecting the gene frequency and the haplotype of HLA class I of patients with simple renal cysts, and to find the presence of these cysts in other family members.Method: Thirty patient

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Publication Date
Tue Jun 20 2023
Journal Name
Baghdad Science Journal
Visible-Light-driven Photocatalytic Properties of Copper(I) Oxide (Cu2O) and Its Graphene-based Nanocomposites
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In this study, an improved process was proposed for the synthesis of structure-controlled Cu2O nanoparticles, using a simplified wet chemical method at room temperature. A chemical solution route was established to synthesize Cu2O crystals with various sizes and morphologies. The structure, morphology, and optical properties of Cu2O nanoparticles were analyzed by X-ray diffraction, SEM (scanning electron microscope), and UV-Vis spectroscopy. By adjusting the aqueous mixture solutions of NaOH and NH2OH•HCl, the synthesis of Cu2O crystals with different morphology and size could be realized. Strangely, it was found that the change in the ratio of de-ionized water and NaOH aqueous solution led to the synthesis of Cu2O crystals of differen

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Publication Date
Mon Aug 30 2021
Journal Name
Al-kindy College Medical Journal
Quality of Life of Parents of Children with Type I Diabetes Mellitus, Baghdad 2017
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Background: Diabetes is defined by the World Health Organization as a metabolic disorder characterized by chronic hyperglycemia with disturbances of carbohydrate, fat and protein metabolism resulting from defects in insulin secretion, insulin action, or both. Families are co-regulating systems in which the stresses and strains of one family member affect the well-being of another member of the family. Caregivers of children with chronic illness report experiencing more parental stress than parents of healthy children.

Objective: A descriptive cross-sectional study had been conducted in four centers of endocrine diseases in Baghdad city and data was collected by using self-administered questionnaire regarding qua

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Publication Date
Mon Oct 09 2023
Journal Name
Nasaq
A Critical Formalistic Reading in Emily Dickinson’s I felt a Funeral, in my Brain and T.S.Eliot’s The Love Song of J. Alfred Prufrock
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A CRITICAL OVERVIEW IN SELECTED POEMS

Publication Date
Sat Jan 01 2005
Journal Name
Journal Of The College Of Languages (jcl)
LA TRANSGRESSION CHEZ RIMBAUD Lecture de I' aspect de Transgression dans Marine
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LA TRANSGRESSION CHEZ RIMBAUD Lecture de I' aspect de Transgression dans Marine

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Publication Date
Mon Jun 22 2020
Journal Name
Baghdad Science Journal
Splitting the One-Dimensional Wave Equation. Part I: Solving by Finite-Difference Method and Separation Variables
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In this study, an unknown force function dependent on the space in the wave equation is investigated. Numerically wave equation splitting in two parts, part one using the finite-difference method (FDM). Part two using separating variables method. This is the continuation and changing technique for solving inverse problem part in (1,2). Instead, the boundary element method (BEM) in (1,2), the finite-difference method (FDM) has applied. Boundary data are in the role of overdetermination data. The second part of the problem is inverse and ill-posed, since small errors in the extra boundary data cause errors in the force solution. Zeroth order of Tikhonov regularization, and several parameters of regularization are employed to decrease error

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Publication Date
Mon Jan 01 2018
Journal Name
Journal Of Engineering Science And Technology
Experimental study on curved composite I-girder bridge subjected to Iraqi live loading for road bridges
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