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bsj-2760
Density functional theory study of molecular structure, Electronic properties, UV–Vis spectra on coumarin102.
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The various properties of the ground and excited electronic states of coumarins 102 using density functional theory (DFT) and time-dependent density functional theory (TDDFT) was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian 09 W program. Spectral characteristics of coumarin102 have been probed into by methods of experimental UV-visible, and quantum chemistry. The UV spectrum was measured in methanol. The optimized structures, total energies, electronic states (HOMO- LUMO), energy gap, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophilictity, and dipole moment were measured. We find good agreement between experimental data of UV spectrum and TDDFT excitationenergies.

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Publication Date
Fri Dec 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
Impact of empowerment and functional flexibility in evaluating worker performance :an empirical study
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This study was conducted in the Department of Employment and Loans at the Ministry of Labor and Social Affairs to indicate the importance and impact of both the empowerment and the functional flexibility in evaluating the performance of the employees. To achieve the objectives of the study, the data was collected through a questionnaire form designed for this purpose based on previous studies. Data obtained for a significant evaluation of the relationship between the components of both the empowerment and the functional flexibility with the components of the evaluation and determining the degree of importance of each component of both the empowerment and functional flexibility for the components of the evaluation by the extractio

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Publication Date
Wed Jan 01 2014
Journal Name
Journal Of The College Of Languages (jcl)
A Contrastive Study on the Syntactic Structure of Standard English and Standard Arabic Determiner Phrase
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The determiner phrase is a syntactic category that appears inside the noun phrase and makes it definite or indefinite or quantifies it. The present study has found wide parametric differences between the English and Arabic determiner phrases in terms of the inflectional features, the syntactic distribution of determiners and the word order of the determiner phrase itself. In English, the determiner phrase generally precedes the head noun or its premodifying adjectival phrase, with very few exceptions where some determiners may appear after the head noun. In Arabic, parts of the determiner phrase precede the head noun and parts of it must appear after the head noun or after its postmodifying adjectival phrase creating a discontinu

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Publication Date
Sat Apr 13 2024
Journal Name
Journal Of Optics
Analysis of laser induced breakdown spectra for distinguish between healthy and carious teeth
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Dielectric barrier discharges (DBD) can be described as the presence of contact with the discharge of one or more insulating layers located between two cylindrical or flat electrodes connected to an AC/pulse dc power supply. In this work, the properties of the plasma generated by dielectric barrier discharge (DBD) system without and with a glass insulator were studied. The plasma was generated at a constant voltage of 4 kV and fixed distance between the electrodes of 5 mm, and with a variable flow rate of argon gas (0.5, 1, 1.5, 2 and 2.5) L/min. The emission spectra of the DBD plasmas at different flow rates of argon gas have been recorded. Boltzmann plot method was used to calculate the plasma electron temperature (Te), and Stark broadeni

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Publication Date
Tue Jul 17 2018
Journal Name
Materials Research Express
Structural, electronic and thermodynamic properties of bulk and surfaces of terbium dioxide (TbO<sub>2</sub>)
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This contribution reports a comprehensive investigation into the structural, electronic and thermal properties of bulk and surface terbium dioxide (TbO2); a material that enjoys wide spectra of catalytic and optical applications. Our calculated lattice dimension of 5.36 Å agrees well with the corresponding experimental value at 5.22 Å. Density of states configuration of the bulk structure exhibits a semiconducting nature. Thermo-mechanical properties of bulk TbO2 were obtained based on the quasi-harmonic approximation formalism. Heat capacities, thermal expansions and bulk modulus of the bulk TbO2 were obtained under a wide range of temperatures and pressures. The dependency of these properties on operational pressure is very evident. Cle

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Publication Date
Wed Mar 01 2023
Journal Name
Chalcogenide Letters
Preparation and analysis of Ag2Se1-xTe x thin film structure on the physical properties at various temperatures by thermal evaporation
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Silver selenide telluride Semiconducting (Ag2Se0.8Te0.2) thin films were by thermal evaporation at RT with thickness350 nm at annealing temperatures (300, 348, 398, and 448) °K for 1 hour on glass substrates .using X-ray diffraction, the structural characteristics were calculated as a function of annealing temperatures with no preferential orientation along any plane. Atomic force microscopy (AFM) and X-ray techniques are used to analyze the Ag2SeTe thin films' physical makeup and properties. AFM techniques were used to analyze the surface morphology of the Ag2SeTe films, and the results showed that the values for average diameter, surface roughness, and grain size mutation increased with annealing temperature (116.36-171.02) nm The transm

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Publication Date
Wed May 03 2023
Journal Name
Chalcogenide Letters
Preparation and analysis of Ag2Se1-xTe x thin film structure on the physical properties at various temperatures by thermal evaporation
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Silver selenide telluride Semiconducting (Ag2Se0.8Te0.2) thin films were by thermal evaporation at RT with thickness350 nm at annealing temperatures (300, 348, 398, and 448) °K for 1 hour on glass substrates .using X-ray diffraction, the structural characteristics were calculated as a function of annealing temperatures with no preferential orientation along any plane. Atomic force microscopy (AFM) and X-ray techniques are used to analyze the Ag2SeTe thin films' physical makeup and properties. AFM techniques were used to analyze the surface morphology of the Ag2SeTe films, and the results showed that the values for average diameter, surface roughness, and grain size mutation increased with annealing temperature (116.36-171.02) nm The transm

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Publication Date
Sun Apr 16 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Substrate Temperature Effect on the Structure, Morphological and Optical Properties of CuO/Sapphire Thin Films Prepared by Pulsed Laser deposition
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This paper addresses the substrate temperature effect on the structure, morphological and optical properties of copper oxide (CuO) thin films deposited by pulsed laser deposition (PLD) method on sapphire substrate of 150nm thickness. The films deposited at two different substrate temperatures (473 and 673)K. The atomic force microscopy (AFM), Fourier transform infrared spectroscopy (FTIR) and UV-VIS transmission spectroscopy were employed to characterize the size, morphology, crystalline structure and optical properties of the prepared thin films. The surface characteristics were studied by using AFM. It is found that as the substrate temperature increases, the grain size increased but the surface roughness decreased.  The FTIR spec

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Publication Date
Thu Mar 03 2022
Journal Name
Trends In Sciences
Computational Study of Charge Density Produced in N2: H2 Plasma Actuator
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Numerical simulation of charge density produced in plasma actuators is dependent upon the development of models dealing with electrical properties. The main aim of this work is to investigate the characteristics surface charge density and space charge density of DBD plasma actuator. A simple design of surface dielectric barrier discharge plasma actuator is used in the study. The discharge gas was N2:H2 mixture with applied voltage equal to 1.5 kV. A theoretical plasma model is used to establish the charge density details. Results show that surface charge density increased in value and spread in width alone the exposed electrode as the voltage increased and reached to the amplitude value.

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Publication Date
Thu Sep 19 2024
Journal Name
Turkish Computational And Theoretical Chemistry
In-silico design, molecular docking, molecular dynamic simulations, Molecular mechanics with generalised Born and surface area solvation study, and pharmacokinetic prediction of novel diclofenac as anti-inflammatory compounds
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The prostaglandins inside inflamed tissues are produced by cyclooxygenase-2 (COX-2), making it an important target for improving anti-inflammatory medications over a long period. Adverse effects have been related to the traditional usage of non-steroidal anti-inflammatory drugs (NSAIDs) for the treatment of inflammation, mainly centered around gastrointestinal (GI) complications. The current research involves the creation of a virtual library of innovative molecules showing similar drug properties via a structure-based drug design. A library that includes five novel derivatives of Diclofenac was designed. Subsequently, molecular docking through the Glide module and determining the binding free energy implementing the P

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Publication Date
Tue Feb 12 2019
Journal Name
Iraqi Journal Of Physics
Laser wavelength and energy effect on optical and structure properties for nano titanium oxide prepared by pulsed laser deposit
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Nano TiO2 thin films on glass substrates were prepared at a constant temperature of (373 K) and base vacuum (10-3 mbar), by pulsed laser deposition (PLD) using Nd:YAG laser at 1064 nm wavelength. The effects of different laser energies between (700-1000)mJ on the properties of TiO2 films was investigated. TiO2 thin films were characterized by X-ray diffraction (XRD) measurements have shown that the polycrystalline TiO2 prepared at laser energy 1000 mJ. Preparation also includes optical transmittance and absorption measurements as well as measuring the uniformity of the surface of these films. Optimum parameters have been identified for the growth of high-quality TiO2 films

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