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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 Feb 25 2019
Journal Name
Iraqi Journal Of Physics
Effects of multi- Deposition on the structural and optical properties of CdS nanocrystalline thin film prepared by CBD technique.
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Cadmium sulfide (CdS) nanocrystalline thin films have been prepared by chemical bath deposition (CBD) technique on commercial glass substrates at 70ºC temperature. Cadmium chloride (CdCl2) as a source of cadmium (Cd), thiourea (CS(NH2)2) as a source of sulfur and ammonia solution (NH4OH) were added to maintain the pH value of the solution at 10. The characterization of thin films was carried out through the structural and optical properties by X-ray diffraction (XRD) and UV-VIS spectroscopy. A UV-VIS optical spectroscopy study was carried out to determine the band gap of the nanocrystalline CdS thin film and it showed a blue shift with respect to the bulk value (from 3.9 - 2.4eV). In present w

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Publication Date
Wed Jul 26 2023
Journal Name
Journal Of Aridland Agriculture
Modern GPS diagnostic technique to determine and map soil hardpan for enhancing agricultural operation management
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Among the undesirable effects of soil compaction is a measurable reduction in plant growth and crop yield. The prevailing belief is that compacted tillage pans are caused by repetitive farming practices, heavy tractors, tillage tools, and field traffic. This experiment was conducted to determine and map the hardpan layers across an agricultural field through advanced technologies of precision agriculture. These valuable techniques such as data logger, yield map, and data analysis of performance indicators were linked with accurate global positioning systems (GPS) datasets. These important technologies provided the farmers and helped them to identify and manage areas of the fields with higher compacted layers. Three ground speeds 4.3

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Publication Date
Wed Sep 30 2015
Journal Name
College Of Islamic Sciences
The impact of the organization of markets, old and new in the holy city of Karbala
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Any city that has such a market and is organized, organized and established

Mini
And respect
Freedom of expression
Profile.
Conflict resolution and conflict resolution

Political
Which affected the growth of some markets
And religious th
The search for the return of economic and cultural activity and the emigration of some others
Cultural exchange and trade, which in turn
Al-Rifaie
We took the problem that we are experiencing
Menia, the holy city of Karbala in the market organization, has suffered from fierce attacks
Economic and heritage
e
As well as tourism and tourism, as it depends on the abundance of visitors, tourists and residents in terms of needs and motivation
Resource

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Publication Date
Mon Nov 14 2022
Journal Name
Physica Scripta
A wavelet-based collocation technique to find the discontinuous heat source in inverse heat conduction problems
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Abstract<p>This paper is devoted to an inverse problem of determining discontinuous space-wise dependent heat source in a linear parabolic equation from the measurements at the final moment. In the existing literature, a considerably accurate solution to the inverse problems with an unknown space-wise dependent heat source is impossible without introducing any type of regularization method but here we have to determine the unknown discontinuous space-wise dependent heat source accurately using the Haar wavelet collocation method (HWCM) without applying the regularization technique. This HWCM is based on finite-difference and Haar wavelets approximation to the inverse problem. In contrast to othe</p> ... Show More
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Publication Date
Thu Oct 20 2022
Journal Name
Nano Biomedicine And Engineering
DFT-Quantum Chemical and Experimental Studies of a New 2-(Substituted Thio) Furan as a Corrosion Inhibitor in Acidic Media
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The corrosion inhibiting properties of the new furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione in acidic solution (1.0 M HCl) were explored utilizing electrochemical, surface morphology (AFM), and quantum chemical calculations approaches. The novel furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione shows with an inhibitory efficiency value of 99.4 percent at 150 ppm, carbon steel corrosion in acidic medium is effectively inhibited, according to the results. The influence of temperature on corrosion prevention was studied using adsorption parameters and activation thermodynamics. The novel furan derivative creates a protective layer over the metallic surfa

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Publication Date
Sun Aug 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
Financial Innovation as an Entrance to Sustainable Financing A Case Study of Islamic Banks in the State of Qatar (2014-2018)
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While the impact of the fourth Industrial Revolution on the economy keeps accelerating, the signs of the fifth industrial revolution, whose key is innovation and creativity started to evolve. However, the challenge of achieving sustainable development and its goals remains faced by the global organizations; In this situation, Islamic banks are exposed to many challenges among which is the challenge of keeping themselves abreast of the latest developments in the modern technology which in turn is a tool for continuity and competition. On the flip side, to avoid the negative impact that these changes can have such as an increased gap between financial innovations and the requirements of sustainable development. Islamic banks in the

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Publication Date
Wed Nov 05 2014
Journal Name
International Journal Of Applied Mathematical Research
Approximate solution of a model describing biological species living together using a new iterative method
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Publication Date
Tue May 01 2018
Journal Name
Journal Of Physics: Conference Series
Performance of Case-Based Reasoning Retrieval Using Classification Based on Associations versus Jcolibri and FreeCBR: A Further Validation Study
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Publication Date
Tue Dec 01 2015
Journal Name
Journal Of Engineering
Civilizations and Environmental Particulars of Place in Islamic Holy Thresholds in Iraq (Alkadhumain Holy Threshold as a case study)
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Islamic shrines architecture is one of the Islamic Architectural building types. It is called (Thresholds); (Atabat) in Arabic. Thoroughbred throughout the Islamic world from the east to west. In addition, it carries the style features and peculiarities of uniqueness from the rest of the types of Islamic architecture. By virtue of the particularity of its function as tomb for important person in Islamic history. Islamic shrines architecture has grown and evolved in started from the small shrines, and then taken to widen with the evolution of time in line with the value of the event and the rituals associated with it. Some of them to became centers of large cities of the largest in many parts of the Islamic world.

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Publication Date
Tue Jun 11 2019
Journal Name
Opicion
Assessing Students’ College of the Physical Education and Sport Sciences’ Level of Performance in English in Terms the New Prescribed Textbook “New Headway plus”
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