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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
Computer Modeling In Engineering &amp; Sciences
A Review and Bibliometric Analysis of the Current Studies for the 6G Networks
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Publication Date
Fri Jun 17 2022
Journal Name
International Journal Of Health Sciences
Molecular detection of biofilm coding genes in Staphylococcus aureus
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In accordance with epidemic COVID-19, the elevated infection rates, disinfectant overuse and antibiotic misuse what led to immune suppression in most of the population in addition to genotypic and phenotypic alterations in the microorganisms, so a great need to reevaluate the genetic determinants that responsible for bacterial community (biofilm) has been raised. A total of 250 clinical specimens were obtained from patients in Baghdad hospitals and streaked on Mannitol salt agar medium. The results revealed that 156 isolates appeared as round yellow colonies, indicating that they were mostly identified as Staphylococcus aureus from 250 specimens. The antibiotic resistance pattern of the isolates for methicillin 37.17% (n=58), Amoxic

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Publication Date
Wed Jun 15 2022
Journal Name
Journal Of Baghdad College Of Dentistry
Molecular Detection of Porphyromonas gingivalis in COVID-19 Patients
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Background:SARS-CoV-2 infection has caused a global pandemic that continues to negatively impact human health. A large group of microbial domains including bacteria co-evolved and interacted in complex molecular pathogenesis along with SARS-CoV-2. Evidence suggests that periodontal disease bacteria are involved in COVID-19, and are associated with chronic inflammatory systemic diseases. This study was performed to investigate the association between bacterial loads of Porphyromonas gingivalis and pathogenesis of SARS-CoV-2 infection. Fifty patients with confirmed COVID-19 by reverse transcriptase-polymerase chain reaction, their age ranges between 20-76 years, and 35 healthy volunteers (matched accordingly with age and sex to th

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Publication Date
Fri Oct 09 2026
Journal Name
Journalnx
Review Article: Impact of Molecular Biology in Life Science
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To study and understand the mechanism of living systems, and how it works, it is quite important to investigate it at molecular level (like genomic, proteomic) as well as the methodologies, and how to apply and imply it on different branch of sciences and how can use it in developing medical diagnosis, treatments, drugs, and increased it in the future. Additionally it can also be applied in forensic techniques, food production and agriculture, as well as genetic profiling. This can be well understand by interfering and combinations of all branches of life sciences such as chemistry, physics, biotechnology, genetic evolution, and minimize the gap between them, this

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Publication Date
Sun Oct 09 2022
Journal Name
Chemical Methodologies
Synthesis, Characterization and Thermal Analysis of Cr(III), Mn(II) and Zn(II)Complexes of a New Acidicazo Ligand
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The researchers wanted to make a novel azo imidazole as a follow-up to their previous work. We focused on the ligand 4-[(2-amino-4-phenylazo)- methyl]-cyclohexane carboxylic acid as a derivative of trans-4- (aminomethyl) cyclohexane carboxylic acid diazonium salt, synthesized a series of its chelate complexes with metal ions, and characterized these compounds using a variety techniques, including elemental analysis, FTIR, LC-Mass, NMR and UV-Vis spectral process as well TGA, conductivity and magnetic quantifications. Analytical data showed that the Cr(III), Mn(II) and Zn(II) complexes out to 1:1 metal-ligand ratio with octahedral geometry except Mn complex has tetrahedral geometry.

Publication Date
Mon Feb 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
Evaluation of real estate investment projects with framework theory of real options: A case study in the shopping center project (Baghdad Mall)
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Focused research aims to provide a framework cognitive analytical nature of real estate investments and how they evaluated in the light of the assessment tools of modern theory of real options, and the possibility to rely on that theory in the detection of the true value of projects, real estate investments that would maximize the value of the investment decision taken, and the analysis of those projects that arise in the real estate markets and environments is the organization, which she was to make sure cases and high-risk, compared with entrances techniques, discounted cash flow (net present value). Based on the assumption lies in the possibility of the application of the implic

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Publication Date
Mon Dec 25 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Preparation and Evaluation of Ketoprofen Nanosuspension Using Solvent Evaporation Technique
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The effective surface area of drug particle is increased by a reduction in the particle size. Since dissolution takes place at the surface of the solute, the larger the surface area, the further rapid is the rate of drug dissolution. Ketoprofen     is class II type drug according to (Biopharmaceutics Classification System BCS) with low solubility and high permeability. The aim of this investigation was to increase the solubility and hence the dissolution rate by the preparation of ketoprofen     nanosuspension using solvent evaporation method. Materials like PVP K30, poloxamer 188, HPMC E5, HPMC E15, HPMC E50, Tween 80 were used as stabilizers in perpetration of differ

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Publication Date
Thu Feb 08 2024
Journal Name
Engineering, Technology &amp; Applied Science Research
The Feasibility Study Report as an Effective Tool to Evaluate Investment Projects: A Solid Waste Treatment Project as a Case Study
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Hundreds of infrastructure investment projects are inserted into the Iraqi government budget annually. Many of these projects suffer from suspension, delay in completion, corruption, or other negative issues known in Iraqi construction projects. This may harm the country's economic recovery due to allocating funds to useless projects from one or more feasibility studies' components. Therefore, the best solution is to pay attention to the feasibility study reports. This study highlights the importance of feasibility studies reports for investment projects and their effective role in evaluating project ideas to ensure an equitable distribution of a country's financial resources to the most feasible investment projects. This importance

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Publication Date
Fri Mar 01 2013
Journal Name
Journal Of Economics And Administrative Sciences
The impact of structural economic imbalances on inflation Case Study of the Iraqi economy
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Abstract:

There is a close relationship between rigidity and distort structure of production and productivity and inflation rates. The effects of this relationship are distorted the contribution rate of the productive sectors and the disproportionate of exchange rate in foreign trade.

raising the general level of prices is one of the way that have been used by previous governments (inflationary financing or deficit financing) in order to speed up the process of capital formation, depending on the availability of economic resources idle.

The fabricating inflation for development does not represent a true understanding of the nature of the

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Publication Date
Thu Feb 01 2018
Journal Name
Iet Signal Processing
Signal compression and enhancement using a new orthogonal‐polynomial‐based discrete transform
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