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THEORETICAL MODELING OF THE ELECTRONIC PROPERTIES CORE AND SURFACE OF CdSe1-xTex CHALCOGENIDE NANOCRYSTALS VIA DFT CALCULATION
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Publication Date
Sun Mar 01 2020
Journal Name
Sustainable Chemistry And Pharmacy
A sustainable approach to utilize olive pips for the sorption of lead ions: Numerical modeling with aid of artificial neural network
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Publication Date
Sun Dec 01 2013
Journal Name
Baghdad Science Journal
Theoretical Study of Charge Transfer in Styryl Thiazilo Quinoxaline Dyes STQ-1, STQ-2,and STQ-3 in Organic Media System
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Charge transfer in styryl dyes STQ-1, STQ-2,and STQ-3 with organic media system has been studied theoretically depending on the Franck- Condon rule and continuum dielectric model . The reorientation energies (eV) were evaluated theoretically depending on dipole momentum, dielectric constant , and refrective index n. The rate constant of charge transfer has been calculated depending on the reorientation energy (eV) ,effective free energy , potential height barrier , and coupling coefficient . A matlap program has been written to calculated the rate constant of charge transfer and other parameter. The results of calculations show that STQ-2 dye is more reaction for charge transfer compare with STQ-1 and STQ-3 dyes

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Publication Date
Fri Jun 20 2025
Journal Name
Journal Of Kufa For Chemical Sciences
Synthesis, Spectroscopy characterization, theoretical study and biological activity of some new metal complexes with new Schiff base ligand derived from cefixime
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A set newly complexes with the general formula [M(L)Cl2] are resulting from the reaction of a new schiff base ligand [Ethyl (6R,7R)-7-((E)-2-((2-ethoxy-2- oxoethoxy)imino)-2-(2-(((E)-4-nitrobenzylidene) amino) thiazol -4- yl) acetamido) -8- oxo -3- vinyl -5- thia -1-aza bicyclo [4. 2.0] oct -2- ene -2- carboxylate] (L). This ligand was derived from the reaction of the two substances 4-nitrobenzaldehyde and precursor (P). Reaction the ligand with metal ions M= Mn(II), Co(II), Ni(II), Cu(II) and Cd(II) afforded new complexes which are characterized by FT-IR and Electronic Spectra. These measurements indicate that the complexes have a tetrahedral geometry. The Penicillin-Binding Protein 3 (PBP3) of Staphylococcus aureus and the target protein

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Publication Date
Mon Jul 19 2021
Journal Name
Research Journal Of Pharmacy And Technology
Synthesis, Characterization of New Polytriazole Derivatives from Polyacryloyl chloride and Theoretical with Corrosion Inhibitor Study for Stainless steel in acidic medium
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The purpose of the study is to synthesize and characterize a new polytriazole derivative from polyacryloyl chloried, first reaction of polyacryloyl chloride with hydrazine hydrate in the presence of DMF as a solvent to obtained acid hydrazide (1) than reacted with different amide to give poly 1,2,4-triazole derivatives(1a-1c). Newly synthesized compounds were characterized by spectral methods [13C-NMR, 1H-NMR, and FTIR] and calculated some of its physical properties. Also, we worked theoretical study involving calculated the geometric configurations, total energy, dipole moment etc..,. In addition, the inhibition effect of the synthesized compounds (1a-1c) on corrosion of stainless steel in 1M HCl were studied by method of weight lo

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Publication Date
Thu Mar 01 2018
Journal Name
International Journal Of Science And Nature
EXPERIMENTAL AND THEORETICAL STUDY OF 3-BENZYL -2- MERCAPTOQUINOIZOLINE-4(3H)-ONE (BMQ) AS AN INHIBITOR OF CARBON STEEL CORROSION IN ACIDIC MEDIA
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The inhibition of 3-Benzyl -2-mercaptoquinoizoline -4 (3H)-one (BMQ) on the corrosion of carbon steel in 0.5 M HCl studied by potentionstat polarization methods at 303–333 K. Results obtained show that BMQ act as inhibitor for carbon steel in HCl solution. The inhibition efficiency increase with increase in BMQ concentration. Activation parameters and Gibbs free energy for the adsorption process using Statistical Physics calculated and discussed. Quantum chemical calculations using DFT at the B3LYP/6-31G level of theory were used to calculate some electronic properties of the molecule to verify any correlation between the inhibitive effect and molecular structure of BMQ. The quantum calculations were proceeded to get data around correlati

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Publication Date
Thu Oct 01 2009
Journal Name
Iraqi Journal Of Physics
The Structural and Optical Properties of Hydrogenated and Nitrogenated a-Si0.1Ge0.9 and a-Si0.1Ge0.9:3% B Thin Films
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It is shown that pure and 3% boron doped a-Si0.1Ge0.9:H and a-Si0.1Ge0.9:N thin films
could be prepared by flash evaporation processes. The hydrogenation and nitrogenation
are very successful in situ after depositing the films. The FT-IR analysis gave all the
known absorbing bonds of hydrogen and nitrogen with Si and Ge.
Our data showed a considerable effect of annealing temperature on the structural and
optical properties of the prepared films. The optical energy gap (Eopt.) of a-Si0.1Ge0.9
samples showed to have significant increase with annealing temperature (Ta) also the
refractive index and the real part of dielectric constant increases with Ta, however the
extinction coefficient and imaginary part of dielect

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Publication Date
Mon Jan 01 2024
Journal Name
Kuwait Journal Of Science
The effect of magnetic field variations on the spectral properties of tornado plasma
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At atmospheric pressure and at a frequency of 9.1 kHz, a constructed magnetically stabilized tornado gliding arc discharge (MSGAD) system was utilized in this study to generate a non-thermal plasma with an alternating voltage source from 2,4,6,8 to 10 kV. Argon gas was used to generate the arc plasma with an adjustable flow rate using a flow meter regulator to stabilize the gas flow rate to 2 L/min. A gliding plasma discharge is achieved by a magnetic field for the purpose of a planned investigation. The influence of the magnetically stabilized tornado gliding arc discharge parameters such as magnetic field and applied voltage on microscopic tornado plasma parameters was studied. The electron temperature1was measured using a Boltzmann plot

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Publication Date
Tue Feb 01 2022
Journal Name
Journal Of Physics: Conference Series
Study the effect of gamma Irradiation on the Superconducting Properties of HgBaSrCa2Cu3O8+δ
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Publication Date
Thu Feb 24 2022
Journal Name
Journal Of Educational And Psychological Researches
The Psychometric Properties of the Arabic Version of Nomophobia Scale among Omani Youth
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The current research aimed to investigate the psychometric characteristics of the Arabic version of the Nomophobia scale for the Omani youth. The scale was administered to a random sample of students from public and private universities and colleges in Oman. The research sample consisted of 2507 students, of whom 868 males and 1639 females. The validity of the measure was first checked by presenting the scale to a group of experts in this field. Then the exploratory and confirmatory factor analysis was carried out. The exploratory factor analysis revealed the existence of three main factors: the fear of connectivity loss, the fear of communication loss with others, and the fear of network outages. These factors accounted for 65.6% of the

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Publication Date
Thu Feb 29 2024
Journal Name
Iraqi Journal Of Science
Determination of the Physical Properties of the Protoplanetary Disk Around WW Cha Stars
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     The main goal of this work is to put a simple model of the spectral energy distribution of binary stars called WW Cha. This model is built up on the extracted data from various telescopes and archives for the target WW Cha stars and then analyzing them using a python environment. The result of the fitting proposes that there are two protoplanetary disks around the WW Cha star, with different physical properties for each disk, such as the size of the inner disk being 10 AU, while the size of the outer disk being 300 AU. The shape of the outer disk is a flaring disk not a flat disk according to the value of the power law for the surface density (1.5). The emission in the disk is caused by small amorphous olivine grains rangin

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