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Calculation of Stabilization Energy of Tetrahedrane with its Nitrogen Substituted Derivatives by DFT Method and Driving an Empirical Relation Connect it with Charge Functions of the Molecule
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In this work the strain energy of tetrahedrane and its nitrogen substituted molecules were calculated by isodesmic reaction method according to DFT quantum chemical fashion, the used basis set was 6-31G/B3-LYP, in addition all structures were optimized by RM1 semi-empirical method. From the obtained data we estimate an empirical equation connect between strain energy of the molecule with charge functions represented by dipole moment of the molecule plus accumulated charge density involved within the tetrahedron frame plus the number of nitrogen atoms. The results indicate the charge spreading factors by polarization and processes are the most important factors in decreasing the strain energy.

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Publication Date
Wed Oct 27 2021
Journal Name
Molecules
An Insight into Geometries and Catalytic Applications of CeO2 from a DFT Outlook
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Rare earth metal oxides (REMOs) have gained considerable attention in recent years owing to their distinctive properties and potential applications in electronic devices and catalysts. Particularly, cerium dioxide (CeO2), also known as ceria, has emerged as an interesting material in a wide variety of industrial, technological, and medical applications. Ceria can be synthesized with various morphologies, including rods, cubes, wires, tubes, and spheres. This comprehensive review offers valuable perceptions into the crystal structure, fundamental properties, and reaction mechanisms that govern the well-established surface-assisted reactions over ceria. The activity, selectivity, and stability of ceria, either as a stand-alone catalyst or as

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Spectrophotometric determination of cefixime by charge transfer complex formation
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Simple, sensitive and economical spectrophotometric methods have been developed for the determination of cefixime in pure form. This method is based on the reaction of cefixime as n-electron donor with chloranil to give highly colored complex in ethanol which is absorb maximally at 550 nm. Beer's law is obeyed in the concentration ranges 5-250 µg ml-1 with high apparent molar absorptivities of 1.52×103 L.mole-1. cm-1.

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Publication Date
Sun Feb 10 2019
Journal Name
Journal Of The College Of Education For Women
The aesthetic of the Quranic voice and its relation to the meaning
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The Qur'an is an inexhaustible source for researchers, and all of them find a rich material for its research, and no wonder in it is the book of the greatest Arabic. Quranic research has been an attempt to extract the secret in the miracle of the Koran, and not the Quranic miracle is limited to the word and its meaning, but that the miracle extends to include every sound in motion or silent; the sound performance of the Quranic text increases the meaning of beauty and earns the word heartbeat, Souls; and this may be due to the beauty of voice in the performance and harmony between sounds and words, and harmony between the exits and descriptions, or the tides of the tides,
Based on the above and to show the miraculous aspects of the Qu

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Publication Date
Wed Apr 28 2021
Journal Name
2021 1st Babylon International Conference On Information Technology And Science (bicits)
An Efficient Method for Stamps Verification Using Haar Wavelet Sub-bands with Histogram and Moment
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Publication Date
Wed Mar 29 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Relation of ?-Amylase Activity with Glucose and Anti-Gliadin IgA and IgG in Sera of Patients with Celiac Disease
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Celiac disease (CD) is an inflammatory small intestinal disorder that can lead to severe villous atrophy, and malabsorption . Since the measurement of α-amylase activity is the most widely used biochemical test for the diagnosis of pancreatic and non pancreatic disease , therefore serum α-amylase were studied in the present study in an attempt to evaluate the usefulness of this enzyme in the diagnosis of celiac disease and its relationship with anti gliadin IgA and IgG and serum glucose . Thirty one patients with celiac disease were studied and compared with twenty four healthy individuals . Significant elevation of α-amylase activity , glucose and anti gliadin IgA and IgG were observed in the sera of patients with celiac diseas

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Publication Date
Thu May 14 2020
Journal Name
Journal Of Planner And Development
The Impact of the Method of Dealing with the Product of Wars in the Continuity of the Crisis Wars. Beirut city as an Example
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This research investigates the subject of the impact of wars (as a manifestation of crisis) on architecture, and the extent of continuing wars physical and moral results of wars, even after the end of the cause of the crisis. The impact of different rebuilding which exposed to the effects of the war seems different in crisis regions.

The problem of research is about the uncertainty of the impact of the way chooses for reconstructing the buildings after wars in the continuity of the crisis of war. The goals of this research are to clarify the influence of methods of reconstruction of buildings in a city chosen which is Beirut, on the continuation of the war crisis with the argument of demolishing and rebuilding newly or keeping tr

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Publication Date
Sat Jun 01 2013
Journal Name
Journal Of Economics And Administrative Sciences
Comparison Ridge regression method with some classical methods to estimate the parameters of Lomax distribution by simulation
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Abstract

In this research provide theoretical aspects of one of the most important statistical distributions which it is Lomax, which has many applications in several areas, set of estimation methods was used(MLE,LSE,GWPM) and compare with (RRE) estimation method ,in order to find out best estimation method set of simulation experiment (36) with many replications  in order  to get mean square error and used it to make compare , simulation experiment  contrast with (estimation method, sample size ,value of location and shape parameter) results show that estimation method effected by simulation experiment factors and ability of using other estimation methods such as(Shrinkage, jackknif

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Publication Date
Sun Sep 07 2014
Journal Name
Baghdad Science Journal
An Algorithm for nth Order Intgro-Differential Equations by Using Hermite Wavelets Functions
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In this paper, the construction of Hermite wavelets functions and their operational matrix of integration is presented. The Hermite wavelets method is applied to solve nth order Volterra integro diferential equations (VIDE) by expanding the unknown functions, as series in terms of Hermite wavelets with unknown coefficients. Finally, two examples are given

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Publication Date
Thu Jul 01 2021
Journal Name
Chemical Methodologies
Novel Synthesis of Some N-Hydroxy Phthalimide Derivatives with Investigation of Its Corrosion Inhibition for Carbon Steel in HCl Solution
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In the current study, new derivatives were synthesized by reaction of N-hydroxyphthalimide with chloro acetyl chloride in the presence of Et3N as a base to form 1,3-dioxoisoindolin-2-yl 2-chloroacetate (B1), which in turn enters several reactions with different amines where it interacts with primary amines to give 1,3-dioxoisoindolin-2-yl acetate derivatives (B2-B4) in basic medium, in the same way it interacts with these amines but with adding KNCS to form thiourea derivatives (B5-B7). It also reacts with diamines to give bis(azanediyl) derivatives (compounds B8-B10). The prepared derivatives were diagnosed using infrared FTIR and 1HNMR,13CNMR for some derivatives. Compounds B4, B5 and B9 were measured as corrosion inhibitors the inhibitio

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Publication Date
Wed Jan 01 2020
Journal Name
Desalination And Water Treatment
Stabilization of phenol trapped by agricultural waste: a study of the influence of ambient temperature on the adsorbed phenol
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Stabilization of phenol trapped by agricultural waste: a study of the influence of ambient temperature on the adsorbed phenol

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