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Ab initio study of structural, mechanical and electronic properties of 3d transitional metal carbide in cubic rocksalt (rs), zincblende (zb), and cesium chloride (cc) structures by using LDA and GGA Approximation
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This study rigorously investigates three 3d transition metal carbide (TMC) structures via LDA and GGA approximations. It examines cohesive energy (Ecoh), Vickers hardness (Hv), mechanical stability, and electronic properties. Notably, most 3d TMCs exhibit higher cohesive energy than nitrides, and rs-TiC demonstrates a Vickers hardness of 25.66 GPa, outperforming its nitride counterpart. The study employs theoretical calculations to expedite research, revealing mechanical stability in CrC and MnC (GGA) and CrC (LDA in cc structure), while all 3d TMCs in rs and seven in zb structures show stability. Charge transfer and bonding analysis reveal enhanced covalency along the series, influenced by the interplay between p orbitals of carbon and d orbitals of the metal. Most 3d TMCs exhibit metallic properties, excluding zb-TiC and zb-FeC in all phases. An inverse correlation between elastic constant C44 and electronic states near the Fermi level (EF) emerges, guiding applications and design. This study efficiently uncovers 3d TMC properties, offering insights for applications and design.

Publication Date
Wed Apr 30 2025
Journal Name
Samarra Journal Of Pure And Applied Science
Synthesis, Spectral Characterization and Biological Activity of Schiff Base ligand Derived from 5-amino-2-phenyl-2,4-dihydro3H-Pyrazol-3-one and its Metal Complexes
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Eight new complexes with the general formula [M(L)2(H2O)2] were prepared resulting from the reaction of the new Schiff base ligand [(E)-5- ((2-hydroxybenzylidene)amino)-2-phenyl-2,4-dihydro-3H-pyrazol-3- one(L)] with metal ions [manganese, cadmium, zinc, copper, nickel, cobalt, Mercury Bivalent and tetravalent platinum. This ligand was derived from the reaction of the amine (5-amino-2-phenyl-2,4-dihydro3H-pyrazol-3-one) with Salicylaldehyde, which is linked to the metal ions via two atoms. The nitrogen is the isomethene group, and the oxygen is the hydroxide group of the pyrazoline ring. The prepared compounds were characterized using infrared spectroscopy, nuclear magnetic resonance spectroscopy, and ultraviolet spectroscopy, and from the

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Publication Date
Mon Dec 30 2024
Journal Name
Iraqi Journal Of Science
Synthesis, Characterization, Thermal Studies, and Antioxidant Activities of Azo Dye[2-[(3-Hydroxyphenyl)diazinyl]-1,2-Benzothiazol-3(2H)-one-1,1-Dioxide]and Metal Ion Complexes
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The new azo dye was synthesized via the reaction of the diazonium salt form of 3-aminophenol with 2-hydroxyquinoline. This dye was then used to access a series of complexes with the chlorides of manganese, iron, zinc, cadmium, and vanadium sulfate. The prepared ligand and its complexes were characterized by FT-IR spectroscopy, UV-visible spectroscopy, mass spectrometry, thermogravimetric analysis, differential scanning calorimeter, and microelemental analysis. Conductivity, magnetic susceptibility, metal content, and chlorine content of the complexes were also measured. The ligand and cadmium complex were identified using1H NMR and 13C NMR spectroscopy. The results showed that the shape of the ligand is a trigonal planner, and the c

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Publication Date
Sat Nov 01 2025
Journal Name
Bulletin Of The Chemical Society Of Ethiopia
SYNTHESIS, CHARACTERIZATION, THERMAL ANALYSIS AND ANTIOXIDANT DETERMINATION FOR SOME METAL IONS COMPLEXES WITH NEW LIGAND
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The research includes the preparation of a new Schiff base(4-methyl-2-((2-phenyl hydrazineylidene)methyl)naphthalen-1-ol), which was subsequently, used to prepare a series of complexes using chlorides of Mn2+, Co2+, Cu2+, Cr3+, and Fe3+ ions. The synthesized compounds were characterized using various techniques such as elemental microanalysis (C.H.N), chloride content determination using Mohr’s method, FT-IR spectroscopy, UV-Visible, mass spectra, conductivity, DSC (Differential Scanning Calorimetry), and thermogravimetric analysis. Overall, the decay of the ligand and its metal complexes was recorded to determine their thermal stability and weight-loss profiles. The results indicated that ligand acts as a bidentate doner, coordinating wi

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Publication Date
Fri Jun 21 2024
Journal Name
Pharmacia
Synthesis and biological activity evaluation of new isatin-gallate hybrids as antioxidant and anticancer agents (in vitro) and in silico study as anticancer agents and coronavirus inhibitors
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Background: The hybrid compounds hold promise for developing novel pharmaceuticals, potentially exhibiting greater activity, mainly against viruses and cancer diseases, than their components.

Objective: In this study, researchers explored the potential synergistic effects of hybrid molecules by designing and synthesizing a series of isatin-gallate hybrids, denoted as N’-(5-substituted-2-oxoindolin-3-ylidene)-3,4,5-trihydroxybenzohydrazide (3a–d).

Methods: Isatin-gallate hybrids (3a–d) were synthesized by reacting gallic hydrazide with each of the isatin analogs (2a–d). The structures of all produced comp

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Publication Date
Sun Feb 01 2015
Journal Name
International Journal Of Computer Science And Mobile Computing
Electronic Commerce Obstacles for Educated Iraqi Women
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Electronic Commerce (EC) is an important field due to the many advantages it involves. This study aims to discuss the constraints surrounding educated Iraqi women which results overall lack of entering the EC and to give us additional insight into why they are avoiding entering this world. Results reveal that lack of awareness, lack of government policy and support, language, security and trust are the most important factors that contributes to EC adoption in addition to many other factors

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Publication Date
Sun Sep 02 2012
Journal Name
Baghdad Science Journal
Batch and Flow-Injection Spectrophotometric Determination of Procaine HCl in Pharmaceutical Preparations Via Using Diazotization and Coupling Reaction
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Simple and sensitive batch and Flow-injection spectrophotometric methods for the determination of Procaine HCl in pure form and in injections were proposed. These methods were based on a diazotization reaction of procaine HCl with sodium nitrite and hydrochloric acid to form diazonium salt, which is coupled with chromatropic acid in alkaline medium to form an intense pink water-soluble dye that is stable and has a maximum absorption at 508 nm. A graphs of absorbance versus concentration show that Beer’s law is obeyed over the concentration range of 1-40 and 5-400 µg.ml-1 of Procaine HCl, with detection limits of 0.874 and 3.75 µg.ml-1 of Procaine HCl for batch and FIA methods respectively. The FIA average sample throughput was 70 h-1. A

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Publication Date
Thu Jun 15 2017
Journal Name
Journal Of Baghdad College Of Dentistry
Assessment Of Vascular And Lymphatic Vessels Density In Benign Vascular Lesions Using CD34 And D2-40 Immunohistochemical Markers
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Background: Vascular tumors and malformations, comprising a broad category of lesions often referred to as vascular anomalies. Hemangioma, represents a variety of vascular lesions (both malformations and tumor), while lobular capillary hemangioma is a common vascular lesion of the skin and mucous membranes that occurs mainly in children and young adults. Lymphangiomas are malformations of the lymphatic system. At the level of light microscopy the small lymphatics vessels may be similar to capillaries and sometimes are only tentatively identified by the nature of their contents or by immunohistochemical staining procedure. This study aimed to assess the vascular and lymphatic vessels density in benign vascular lesions using CD34 and D2-40 im

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Publication Date
Wed Mar 30 2022
Journal Name
Journal Of Educational And Psychological Researches
Employing electronic supervision applications in developing the teaching performance of teachers in the Sultanate of Oman: a suggested vision
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The study aimed to investigate the employment of electronic supervision applications in developing the teaching performance of teachers in Oman. Based on the qualitative method and the study population consisted of all the teachers of the first cycle in the Governorate of Muscat. The study sample amounted to 24 female teachers. The interview was used as a tool for data collection. The study reached several results, including: There are difficulties in employing electronic supervision applications, which are weak network, density of curricula, lack of experience in applying technology, and the large number of tasks assigned to the teacher. These difficulties can also be overcome by strengthening the network, training teachers, reducing th

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Publication Date
Wed Dec 01 2021
Journal Name
Journal Of Physics: Conference Series
The optical properties of C\Mg, nano-rods produced by the explosion wire technique
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Abstract<p>The aim of this research is to study the optical properties of carbon-magnesium plasma resulting from arc discharge with explosive wire technique, where the energy gap of each of carbon and magnesium and the carbon-magnesium bond for three values of the wire exploding current (50,75,100 amperes) was studied. It was found that the energy gap for each of carbon and magnesium decreases with increasing the current, the X-ray diffraction of magnesium and the carbon-magnesium suspension was studied, and FTIR of the carbon-magnesium suspended carbon was studied for three values of the exploding current (50, 75, 100 amperes) and the type of bonds for carbon and magnesium was determined. To ob</p> ... Show More
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Publication Date
Mon Aug 01 2022
Journal Name
International Journal Of Modern Physics E
The ground state properties of some exotic nuclei studied by the two-body model
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The ground state properties including the density distributions of the neutrons, protons and matter as well as the corresponding root mean square (rms) radii of proton-rich halo candidates 8B, 12N, 23Al and 27P have been studied by the single particle Bear– Hodgson (BH) wave functions with the two-body model of (core+p). It is found that the rms radii of these proton-rich nuclei are reproduced well by this model and the radial wave functions describe the long tail of the proton and matter density distributions. These results indicate that this model achieves a suitable description of the possible halo structure. The plane wave Born approximation (PWBA) has been used to compute the elastic charge form factors.

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