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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
Fri Apr 05 2013
Journal Name
Journal Of Intelligent Material Systems And Structures
Increasing the power of piezoelectric energy harvesters by magnetic stiffening
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A piezoelectric cantilever beam with a tip mass at its free end is a common energy harvester configuration. This article introduces a new principle of designing such a harvester that increases the generated power without changing the resonance frequency of the harvester: the attraction force between two permanent magnets is used to add stiffness to the system. This magnetic stiffening counters the effect of the tip mass on the efficient operation frequency. Five set-ups incorporating piezoelectric bimorph cantilevers of the same type in different mechanical configurations are compared theoretically and experimentally to investigate the feasibility of this principle: theoretical and experimental results show that magnetically stiffened harve

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Publication Date
Mon May 09 2016
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
Choosing the Planning Aggregate Production strategy of the Organization of service - A Case Study in Baghdad hotel: Choosing the Planning Aggregate Production strategy of the Organization of service - A Case Study in Baghdad hotel
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Constitute a planning problem on the basis of personal experience and self-governance in the service organizations away from quantitative scientific method in planning an anchor and a platform, who made a recent research study, analysis and interpretation through scientific methodology adopted which formed its contents, The research aims to identify the true reality of production planning in service organizations, specifically in the Baghdad Hotel as a society to look, in order to assess the best strategy through the standard cost of the strategies of tracking and settlement to cope with developments on services demand changes, Search results confirmed that the settlement rates of production strategy is the best strategy in accordance wi

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Publication Date
Tue Mar 30 2021
Journal Name
Baghdad Science Journal
Diversity Assessment by Molecular Barcoding and Seed Morphology in Ricinus communis L.: Molecular diversity of Ricinus seeds
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Fourteen morphologically varied Ricinus communis L. seeds were collected from different localities in Egypt, El-Sudan and Saudi Arabia. Seed morphology and ITS barcoding analysis were performed to assess their diversity and phylogenetic relationship. Sequence’s alignment of nrITS region from different accessions display high levels of genetic similarities. Cluster analysis could not group different accessions according to their geographical distribution. Nevertheless, the genetic barcodes are interestingly matched with the morphological features of the Ricinus seeds. In conclusion, seed morphology proved to be a valuable tool in evaluating biodiversity and phylogenetic relationship in plant species with different loca

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Publication Date
Thu Sep 19 2024
Journal Name
Turkish Computational And Theoretical Chemistry
In-silico design, molecular docking, molecular dynamic simulations, Molecular mechanics with generalised Born and surface area solvation study, and pharmacokinetic prediction of novel diclofenac as anti-inflammatory compounds
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The prostaglandins inside inflamed tissues are produced by cyclooxygenase-2 (COX-2), making it an important target for improving anti-inflammatory medications over a long period. Adverse effects have been related to the traditional usage of non-steroidal anti-inflammatory drugs (NSAIDs) for the treatment of inflammation, mainly centered around gastrointestinal (GI) complications. The current research involves the creation of a virtual library of innovative molecules showing similar drug properties via a structure-based drug design. A library that includes five novel derivatives of Diclofenac was designed. Subsequently, molecular docking through the Glide module and determining the binding free energy implementing the P

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Publication Date
Thu Dec 01 2022
Journal Name
Int. J. Agricult. Stat. Sci.
STRAWBERRY CV. FESTIVAL GROWTH IN RESPONSES TO MAGNETIC WATER AND FOLIAR APPLICATION OF COCONUT EXTRACT
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This study was carried out to study effect of magnetic water ( M0 and M) and different concentrations of coconut extract in Fragaria x ananassa (Duch) C.V Festival. The results showed significant differences in the plants treated with magnetic water ( 0.12 Tesla) and different concentrations of coconut extract C1 (0%), C2 (2.5%), C3 (5%), C4 (7.5%) and C5 (10%) in vegetative parameters as in leaf area and chlorophyll in treatment M0C3 was (53.72 Dcm2, 50.00), respectively, highest leaf number and plant dry weight in MC4 (12.77,14.22 gm), respectively. Results recorded significant differences in fruit parameters such as weight in MC1 (18.97 gm). The maximum fruit number was in MC3 (110), the greatest fruit size was in MC4 (15.78 cm3) and the

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Scopus
Publication Date
Wed Apr 01 2020
Journal Name
Iop Conference Series: Earth And Environmental Science
Strategic Analysis of New Cities (Case Study Basmaya City - Republic of Iraq) An Analytical Study of Strength, Weakness, Opportunity, and Threat
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The rapid growth of cities and their inflation is a big problem, especially in the last years. this growth is accompanied by such problems like population growth, housing need, low level of services, random expansion, traffic congestion as well as pollution of the environment, which leads to a decline in the quality of life in Baghdad, the population are concentration in Baghdad therefore that leads to imbalance of development among cities and productive concentration for service projects in a mega cities, causing migration from other provinces In search of a better life. The main objective of the new cities is to relieve pressure on major cities and guide the growth of cities. Basmaya city it’s a new city project adopted f

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Publication Date
Sun Jun 06 2010
Journal Name
Baghdad Science Journal
The contrast and illumination technique for image capturing under different Tungsten illumination
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The digital camera which contain light unit inside it is useful with low illumination but not for high. For different intensity; the quality of the image will not stay good but it will have dark or low intensity so we can not change the contrast and the intensity in order to increase the losses information in the bright and the dark regions. . In this search we study the regular illumination on the images using the tungsten light by changing the intensities. The result appears that the tungsten light gives nearly far intensity for the three color bands(RGB) and the illuminated band(L).the result depend on the statistical properties which represented by the voltage ,power and intensities and the effect of this parameter on the digital

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Publication Date
Tue Dec 01 2020
Journal Name
Environmental Nanotechnology, Monitoring & Management
Sulfonated polyindole coated magnetic zincoxysulfide ([email protected]@SPID) core/shell nanocatalyst for simultaneous photocatalytic H2 production and BPA degradation
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Photocatalyst composed of core/shell magnetic zincoxysulfide nanocomposite coated with sulfonated polyindole ([email protected]/SPID) has been prepared and used for simultaneous photocatalytic H2 production and Bisphenol A (BPA) degradation. XRD, FE-SEM, EDX, BET surface area, UV-vis DRS and VSM were used to characterize the synthesized nanocomposites. The photocatalytic performance was evaluated using batch reactor under visible light irradiation. The photocatalytic activity of [email protected]/SPID nanocomposite was revealed to exceed that of [email protected] nanocomposite due to the heterojunctions between SPID and [email protected] species. The results exhibited that the effect of BPA initial concentration was found to be effectual on the improvement

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Publication Date
Tue Feb 01 2022
Journal Name
Baghdad Science Journal
Numerical Solution for Linear State Space Systems using Haar Wavelets Method
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In this research, Haar wavelets method has been utilized to approximate a numerical solution for Linear state space systems. The solution technique is used Haar wavelet functions and Haar wavelet operational matrix with the operation to transform the state space system into a system of linear algebraic equations which can be resolved by MATLAB over an interval from 0 to . The exactness of the state variables can be enhanced by increasing the Haar wavelet resolution. The method has been applied for different examples and the simulation results have been illustrated in graphics and compared with the exact solution.

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Publication Date
Sun Apr 23 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Fixed Point for Asymptotically Non-Expansive Mappings in 2-Banach Space
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  In  this  paper, we  introduced   some  fact  in   2-Banach  space. Also, we define  asymptotically  non-expansive  mappings  in  the  setting  of  2-normed  spaces analogous  to  asymptotically non-expansive mappings  in  usual  normed spaces. And then prove the existence of fixed points for this type of mappings in 2-Banach spaces.

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