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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
Sun Jun 01 2025
Journal Name
Chemical Physics Impact
Enhancing ionic conductivity, mechanical stability and electrochemical properties simultaneously by integrating POSS-PEG13.3 hybrid nanoparticles into PEO-NaClO4 solid polymer electrolytes
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The increasing global energy demand and environmental concerns necessitate the development of sustainable energy storage solutions. Sodium-ion batteries have emerged as a promising alternative to lithium-ion batteries due to the abundance and low cost of sodium. This study investigates the impact of incorporating hybrid nanoparticles, specifically polyhedral oligomeric silsesquioxane- poly(ethylene glycol) (POSS-PEG(13.3)), on the performance of polyethylene oxide (PEO)- sodium perchlorate (NaClO4) based solid polymer electrolytes (SPEs). The results demonstrate that the incorporation of POSS-PEG(13.3) effectively disrupts the crystallinity of the PEO matrix, as confirmed by X-ray diffraction and differential scanning calorimetry analyses.

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Publication Date
Mon Oct 05 2015
Journal Name
Diyala Journal For Pure Science
Determination of zinc ions in drinking water distribution systems (PVC pipes) by spectrophotometric method
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In this work, a method for the simultaneous spectrophotometric determination of zinc which was precipitated into deionized water that is in a commercial distribution systems PVC pipe, is proposed using UV-VIS Spectrophotometer. The method based on the reaction between the analytes Zn2+ and 2-carboxy-2-hyroxy-5-sulfoformazylbenze (Zincon) at an absorption maximum of 620nm at pH 9-10. This ligand is selective reagent. Since the complex is colored (blue), its stoichiometry can be established using visible spectrometry to measure the absorbance of solutions of known composition. The stoichiometry of the complex was determined by Job’s method and molar ratio method and found to be 1:2 (M: L). A series of synthetic solution containing different

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Publication Date
Mon Apr 25 2022
Journal Name
International Journal Of Health Sciences
Effect of moral distress on professional quality work among nurses in intensive care units
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Background: Moral distress, as one of the most important issues in the nursing profession, can negatively affect the healthcare system. Purpose: To examine the effect of moral distress on professional quality work life. Method: A descriptive cross-sectional study a non-probability sampling method used and total sample collected was (126) of ICU nurses. Results: Moral distress, BO, STS, and, CS among ICUs nurses were moderate. Conclusion: Nurses in ICUs suffered from moderate MD which that effected their BO and STS, and the result can be negative effects on quality of care. Although MD did not affect nurses' CS, it is still an important issue that nurses may face in ICUs

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Publication Date
Sun Nov 01 2015
Journal Name
Journal Of Dermatology & Dermatologic Surgery
Treatment of cutaneous leishmaniasis by topical 25% podophyllin solution (single, blinded, therapeutic, controlled study)
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KE Sharquie, AA Noaimi, AG Al-Ghazzi, Journal of Dermatology & Dermatologic Surgery, 2015 - Cited by 19

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Publication Date
Thu Jan 25 2018
Journal Name
International Journal Of Current Engineering And Technology
Model-Based Design of Piezoelectric Patches used to Repair Damaged Beams under Static Load
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Static loads exposing to mechanical components can cause cracks, which are lead to form stress concentration regions causing the failure of structure. Generally, from 80% to 90% of structure failure is due to initiation of the cracks. Therefore, it is necessary to repair the crack and reduce its effect on the structure where the effect of the crack is modelled as an additional flexibility to the structure. In the last few years, piezoelectric materials have been considered as one of the most favourable repairing techniques. The piezoelectric material converts the applied voltage on it to a bending moment to counter the bending moment caused by the external load on the beam at the crack location. In this study, the design of the piez

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Publication Date
Sun Jan 01 2023
Journal Name
Ssrn Electronic Journal
Design of Earthquake-Resistant Buildings by Using Reinforced Concrete or Steel Flexible Corner Joints
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This study focuses on studying the effect of reinforced steel in detail, and steel reinforcement (tensile ratio, compression ratio, size, and joint angle shape) on the strength of reinforced concrete (compressive strength) Fc' and searching for the most accurate details of concrete divisions, their behavior, and corner resistance of reinforced concrete joint. The comparison of this paper with previous studies, especially in the studied properties. The conclusions of the chapter are summarized that these effects had a clear effect and a specific effect on the behavior and resistance of the reinforced concrete corner joints under the negative moments and under their influence and the resulting stress conditions. The types of defects that can

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Publication Date
Tue Jun 01 2021
Journal Name
Rimak International Journal Of Humanities And Social Sciences
LU-ABARKKU ASSYRIAN MINISTER OF FINANCE (STUDY IN MODERN ASSYRIAN TEXTS 911-612 BC(
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This Study Deals with one of the Assyrian Functions (The Position of Abarraku Minister of Finance). This Position has been Characterized by an important Historical Position in Mesopotamia in General and in the Assyrian Empire in Particular Because of its Role not limited to Administrative Duties related to financial affairs. Rather, the Duties Varied and included Also The military and political, in particular. He who holds this position governs a province, and in studying this position we have Relied on the Assyrian Cuneiform Texts that were Found by the British College of Archeology During its excavations in Nimrud in the years 1949-1962 AD, as it Included these Texts (letters, Economic, legal and Administrative Documents). These T

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Publication Date
Sat Mar 26 2022
Journal Name
Neuroquantology
Efficiency Evaluation of Optical System Includes Different Stop Apertures When Using Relative Moving Factor
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In this work, optical system with different aperture shapes (circular, square, elliptical and triangle aperture) has been used for efficiency evaluation when the system involved moving factor in ideal case (aberration free). The optical system evaluate far moving object, therefore the image forming at image plane due to point spread function (image formula of incoherently illuminated point object). A mathematical treatment has been used to getting results by Gaussian numerical calculations method. The results show priority of circular aperture when optical system that submits of moving factor.

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Publication Date
Wed Jan 31 2018
Journal Name
Engineering Journal
Residual Strength of Composite Unprotected Steel-Deck Floor Exposed to High Temperature (Fire Flame)
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Publication Date
Mon Jan 01 2018
Journal Name
Journal Of Physics Conference Series
Enhanced phot-respons of porous silicon photo- detectors by embedding Titanium -dioxide nano-particles
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: Porous silicon (n-PS) films can be prepared by photoelectochemical etching (PECE) Silicon chips n - types with 15 (mA /cm2), in15 minutes etching time on the fabrication nano-sized pore arrangement. By using X-ray diffraction measurement and atomic power microscopy characteristics (AFM), PS was investigated. It was also evaluated the crystallites size from (XRD) for the PS nanoscale. The atomic force microscopy confirmed the nano-metric size chemical fictionalization through the electrochemical etching that was shown on the PS surface chemical composition. The atomic power microscopy checks showed the roughness of the silicon surface. It is also notified (TiO2) preparation nano-particles that were prepared by pulse laser eradication in e

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