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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
Wed Sep 01 2021
Journal Name
Iraqi Journal Of Physics
Theoretical Calculations of the Cross-sections for (n,α) and (n,xα) reactions on the Structural Material for Fusion Reactor 46-50Ti
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The biggest problem of structural materials for fusion reactor is the damage caused by the fusion product neutrons to the structural material. If this problem is overcomed, an important milestone will be left behind in fusion energy. One of the important problems of the structural material is that nuclei forming the structural material interacting with fusion neutrons are transmuted to stable or radioactive nuclei via (n, x) (x; alpha, proton, gamma etc.) reactions. In particular, the concentration of helium gas in the structural material increases through deuteron- tritium (D-T) and (n, α) reactions, and this increase significantly changes the microstructure and the properties of the structural materials. T

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Publication Date
Mon Oct 30 2023
Journal Name
Iraqi Journal Of Science
Employ Stress-Strength Reliability Technique in Case the Inverse Chen Distribution
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This paper uses classical and shrinkage estimators to estimate the system reliability (R) in the stress-strength model when the stress and strength follow the Inverse Chen distribution (ICD). The comparisons of the proposed estimators have been presented using a simulation that depends on the mean squared error (MSE) criteria.

 

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Publication Date
Sat Apr 01 2017
Journal Name
Iosr Journal Of Computer Engineering (iosr-jce)
A New Approach to DNA, RNA, and Protein Motifs Templates Visualization and Analysis via Compilation Technique
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Motifs template is the input for many bioinformatics systems such codons finding, transcription, transaction, sequential pattern miner, and bioinformatics databases analysis. The size of motifs arranged from one base up to several Mega bases, therefore, the typing errors increase according to the size of motifs. In addition, when the structures motifs are submitted to bioinformatics systems, the specifications of motifs components are required, i.e. the simple motifs, gaps, and the lower bound and upper bound of each gap. The motifs can be of DNA, RNA, or Protein. In this research, a motif parser and visualization module is designed depending on a proposed a context free grammar, CFG, and colors human recognition system. GFC describes the m

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Publication Date
Wed Jul 10 2024
Journal Name
Pharmacia
Molecular docking, ADMET, synthesis and evaluation of new indomethacin hydrazide derivatives as antibacterial agents
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Bacterial infections pose an ongoing challenge due to resistance developed by infectious bacteria. So much research targeting designing new antibacterials is published annually. Our goal is to synthesize compounds that have given antibacterial activity according to molecular docking against the chosen target protein and that have acceptable ADMET properties that can be synthesized and used in the future. New 2-(5-methoxy-1-(4-chlorobenzene)-2-methyl-1H-indol-3-yl)acetohydrazide derivatives’ antibacterial efficacy against two common strains of Gram-negative and Gram-positive microorganisms has been developed, produced, and investigated. Sophisticated, modern analytical methods, including ATR-FTIR and 1H NMR spectroscopy, were used

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Publication Date
Mon Apr 01 2013
Journal Name
Journal Of The Faculty Of Medicine Baghdad
Hereditary renal tubular disorders: Single Iraqi center experience of 80 pediatric cases
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Background: Hereditary renal tubular disorders (HRTDs) encompass various clinical syndromes and most of them have profound effects on child's growth and development,.

Patients and methods: We reviewed the medical records of eighty children (48 males and 32 females) seen over an eight years period from (sep.2004-may2012) at children welfare teaching hospital.Objectives: was to review our experience at children welfare teaching hospital in Baghdad with the various types of HRTDs and delineate the spectrum of clinical expression and outcome.

Results: The distribution of patients according to HRTD was as follows: (56.25%) proximal RTA (pRTA), (30 %) distal re

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Publication Date
Fri Jan 01 2016
Journal Name
Lap Lambert Academic Publishing
New Technique to Estimate the concentration of Heavy Metals in soil
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There are many aims of this book: The first aim is to develop a model equation that describes the spread of contamination through soils which can be used to determine the rate of environmental contamination by estimate the concentration of heavy metals (HMs) in soil. The developed model equation can be considered as a good representation for a problem of environmental contamination. The second aim of this work is to design two feed forward neural networks (FFNN) as an alternative accurate technique to determine the rate of environmental contamination which can be used to solve the model equation. The first network is to simulate the soil parameters which can be used as input data in the second suggested network, while the second network sim

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Publication Date
Wed May 01 2019
Journal Name
Iraqi Journal Of Science
Properties of a General Fuzzy Normed Space
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The aim of this paper is to introduce the definition of a general fuzzy norned space as a generalization of the notion fuzzy normed space after that some illustrative examples are given then basic properties of this space are investigated and proved.

For example when V and U are two general fuzzy normed spaces then the operator  is a general fuzzy continuous at u  V if and only if u in V implies S(u) in U.

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Publication Date
Thu Dec 31 2020
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Auditing the accounts of research and exploration stage in accordance with the financial reporting standard (6)
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The oil and gas production industry is considered the most important industries in the modern world because of its large relative significance among the group of energy recourses required for the world, where the natural resources represent the oil and natural gas fields, phosphate, gold, coal, forests and others. The most important advantage of the natural resources is its need for huge financial investments for a relatively long period of time from the beginning of the work until the start of extracting natural resources. Also, there are numerous cases where the natural source is not feasible exploited economically and is not discovered until after the passage of a long period of time from the start of work and paying relatively high a

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Publication Date
Sat Oct 01 2022
Journal Name
Nuclear Instruments And Methods In Physics Research Section B: Beam Interactions With Materials And Atoms
Shielding properties and buildup factor of Al2O3/PbO-based ceramic materials
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Publication Date
Mon Dec 23 2024
Journal Name
Journal Of Economics And Administrative Sciences
Formulating a strategy for the Northern Oil Company(Case Study)
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يهدف البحث الى تقديم استراتيجية مقترحة لشركة نفط الشمال ، وأخذت الاستراتيجية المقترحة بنظر الاعتبار الظروف البيئية المحيطة واعتمدت في صياغتها على اسس وخطوات علمية تتسم بالشمولية والواقعية ، اذ انها غطت الانشطة الرئيسية في الشركة (نشاط الانتاج والاستكشاف , نشاط التكرير والتصفية , التصدير ونقل النفط , نشاط البحث والتطوير , النشاط المالي , تقنية المعلومات , الموارد البشرية ) وقد اعتمد نموذج (David) في التحليل البيئي

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