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Study of the Interaction Between Reduced Graphene Oxide and NO<sub>2</sub>Gas Molecules via Density Functional Theory (DFT)
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Electronic properties such as density of state, energy gap, HOMO (the highest occupied molecular orbital) level, LUMO (the lowest unoccupied molecular orbital) level and density of bonds, as well as spectroscopic properties like infrared (IR), Raman scattering, force constant, and reduced masses for coronene C24, reduced graphene oxide (rGO) C24O5and interaction between C24O5and NO2gas molecules were investigated. Density functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09 W software program was used to do these calculations. Gaussian view 05 was employed as a supplementary software to investigate the geometrical structure of C24, C24O5and the interaction of C24O5with NO2gas molecule. It shows the energy gap of coronene C243.5 eV because the effect of quantum confinement and the Coulomb interaction geometry greatly influence the quasi-particle band gap and C24Oxwhere x = 1–7 was from 0.89 eV to 1.6862 eV a function of number of oxygen atoms and compared with the experiment value of graphene oxide which was between 1 eV and 2.2 eV. The spectroscopic properties were compared with the experiment value of graphene, graphene oxide and NO2longitudinal optical (LO) modes of 1 585, 1 582 and 1 600 cm−1, respectively. The transition state of the interaction of rGO with nitrogen dioxide and Gibbs energy, enthalpy, activation entropy and reaction at various temperatures between 25°C and 100°C were calculated. The activation energy of C24O5with nitrogen dioxide decreases with increasing temperature.

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Publication Date
Mon Dec 05 2022
Journal Name
Baghdad Science Journal
K-Nearest Neighbor Method with Principal Component Analysis for Functional Nonparametric Regression
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This paper proposed a new  method to study functional non-parametric regression data analysis with conditional expectation in the case that the covariates  are functional and the Principal Component Analysis was utilized to de-correlate the multivariate response variables. It  utilized the formula of the Nadaraya Watson estimator (K-Nearest Neighbour (KNN)) for prediction with different types of the semi-metrics, (which are based on Second Derivative and Functional Principal Component Analysis (FPCA))  for measureing the closeness between curves.  Root Mean Square Errors is used for the  implementation of this model which is then compared to the independent response method. R program is used for analysing data. Then, when  the cov

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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
Sat Nov 01 2025
Journal Name
Russian Journal Of General Chemistry
Synthesis, Antibacterial Activity, and Molecular Docking Study of Some New Azo Derivatives Based on 2(4-Aminophenyl)-5-Substituted 1,3,4-Oxadiazole
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Publication Date
Sun Nov 30 2014
Journal Name
International Journal Of Advanced Research In Science, Engineering And Technology
Structural Characteristics and photoconductivity of Cerium doped Zinc Sulfide Nanoparticles synthesized via coprecipitation method
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ZnS:Ce3+ nanoparticles were prepared by a simple microwave irradiation method under mild condition. The starting materials for the synthesis of ZnS:Ce3+ quantum dots were zinc acetate (R & M Chemical) as zinc source, thioacetamide as a sulfur source, cerium chloride as cerium source and ethylene glycol as a solvent. All chemicals were analytical grade products and used without further purification. The quantum dots of ZnS:Ce3+ with cubic structure were characterized by X-ray powder diffraction (XRD), the morphology of the film is seen by scanning electron microscopy (SEM) also by field effect scanning electron microscopy (FESEM) and XRD. Upon exposure to 460 nm light at zero bias voltage, ZnS:Ce3+/p-Si showed a high sensitivity of 4000% an

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Publication Date
Thu Jun 01 2023
Journal Name
Baghdad Science Journal
Mesenchymal and stemness transdifferentiation via in-vitro infection of T24 cell line with Klebsiella pneumoniae
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Klebsiella pneumoniae has been found in the urinary tract of some bladder cancer patients. Bacterial presence within tumor tissue may affect the tumor-microenvironment and consequently influence cancer behavior, development, and treatment response. This study investigated mesenchymal and stemness transdifferentiation of bladder cancer cell line due to environmental stress of K. pneumoniae. Cultures of urothelial bladder cancer cell line (T24) were infected with K. pneumoniae with different multiplicity of infection (MOI) for two and four days. Transdifferentiation-associated features were morphologically assessed.

Moreover, transdifferentiation markers were estimated using Q-PCR and immunohistoc

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Some New Nucleoside Analogues from Substituted Benzimidazole via 1,3-Dipolar cycloaddition
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This paper includes the synthesis of some new nucleoside analogues starting with 2-substituted benzimidazole derivative (7-9), that synthesized by condensation of O-phenylenediamine with p-chloro benzaldehyde and two substituted benzoic acid , which on nucleophilic substitution with propargyl bromide gave a new N-substituted compounds (10-12). D-Fructose and D-galactose were chosen as a sugar moiety which were protected, brominated and azotated to give azido sugars (5) and (6), then they were subjected to 1,3-dipolar cycloaddition reaction with N-substuted compounds afforded bloked nucleoside analoges (13-16), which after hydrolysis gave our target the free nucleoside analogues (17-20). All prepared compounds were identified by FT-IR

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Publication Date
Tue Dec 20 2022
Journal Name
2022 4th International Conference On Current Research In Engineering And Science Applications (iccresa)
Noise Detection and Removing in Heart Sound Signals via Nuclear Norm Minimization Problems
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Heart sound is an electric signal affected by some factors during the signal's recording process, which adds unwanted information to the signal. Recently, many studies have been interested in noise removal and signal recovery problems. The first step in signal processing is noise removal; many filters are used and proposed for treating this problem. Here, the Hankel matrix is implemented from a given signal and tries to clean the signal by overcoming unwanted information from the Hankel matrix. The first step is detecting unwanted information by defining a binary operator. This operator is defined under some threshold. The unwanted information replaces by zero, and the wanted information keeping in the estimated matrix. The resulting matrix

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Publication Date
Fri Sep 30 2022
Journal Name
Journal Of Economics And Administrative Sciences
Semi parametric Estimators for Quantile Model via LASSO and SCAD with Missing Data
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In this study, we made a comparison between LASSO & SCAD methods, which are two special methods for dealing with models in partial quantile regression. (Nadaraya & Watson Kernel) was used to estimate the non-parametric part ;in addition, the rule of thumb method was used to estimate the smoothing bandwidth (h). Penalty methods proved to be efficient in estimating the regression coefficients, but the SCAD method according to the mean squared error criterion (MSE) was the best after estimating the missing data using the mean imputation method

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Publication Date
Sat Apr 01 2023
Journal Name
Baghdad Science Journal
Spectrophotometric Analysis of Vancomycin Hydrochloride in Pure and Pharmaceutical Injections via Batch and Cloud Point Extraction Techniques
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Development of a precise and delicate reaction has been acquired for the determination of vancomycin hydrochloride using batch and cloud point extraction (CPE) methods. The first method is based on the formation of azo dye as a result of diazotized dapsone coupled with vancomycin HCl (VAN) in a basic medium. The sensitivity of this reaction was enhanced by utilizing a nonionic surfactant (Triton X-114) and the cloud point extraction technique (second method). The azo dye formed was extracted into the surfactant-rich phase, dissolved in ethanol and detected at λmax 440 nm spectrophotometrically. The reaction was investigated using both batch and CPE methods (with and without extraction), and a simple comparison between the two

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Publication Date
Fri Mar 03 2023
Journal Name
Iraqi Journal Of Science
The effect of background argon gas pressure on parameters of plasma produced by Dc- glow discharge
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Non-thermal plasmas have become popular as plasma technology has advanced in various fields, including waste management, aerospace technology, and medicinal applications. They can be used to replace combustion fuels in stationary hall motors and need little effort to keep running for longer periods of time. To improve overall system performance, non-reactive gases such as )Xe, Ar, and Kr) are utilized in pure or mixed form to generate plasma. Since DC glow discharge is a fundamental topic of importance, these gases have been researched. The paper concentrates on 2-D modeling and simulation. DC glow-discharge tubes are utilized with argon gas to create plasma and learn about its properties. The magnitude of the electron density, increases wi

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