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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
Sun Mar 29 2020
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Photocatalytic Degradation of Reactive Yellow Dye in Wastewater using H2O2/TiO2/UV Technique
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In the present study, advanced oxidation treatment, the TiO2 /UV/H2O2  process was applied to decolorisation of the reactive yellow dyes in aqueous solution. The UV radiation was carried out with a 6 W low-pressure mercury lamp. The rate of color removal was studied by measuring the absorbency at a characteristic wavelength. The effects of H2O2 dosage, dye initial concentration and pH on decolorisation kinetics in the batch photoreactor were investigated. The highest decolorisation rates were observed (98.8) at pH range between 3 and 7. The optimal levels of H2O2 needed for the process were examined. It appears that high levels of H2O2 could reduce decolori

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Publication Date
Thu Aug 31 2023
Journal Name
Journal Of Molecular Modeling
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 o

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Publication Date
Fri Jan 11 2019
Journal Name
Iraqi Journal Of Physics
Nuclear structure study of 20Ne, 24Mg, 28Si and 32S nuclei using Skyrme-Hartree-Fock method
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The Skyrme–Hartree–Fock (SHF) method with the Skyrme
parameters; SKxtb, SGII, SKO, SKxs15, SKxs20 and SKxs25 have
been used to investigate the ground state properties of some 2s-1d
shell nuclei with Z=N (namely; 20Ne, 24Mg, 28Si and 32S) such as, the
charge, proton and matter densities, the corresponding root mean
square (rms) radii, neutron skin thickness, elastic electron scattering
form factors and the binding energy per nucleon. The calculated
results have been discussed and compared with the available
experimental data.

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Publication Date
Sat Dec 31 2022
Journal Name
Al-kindy College Medical Journal
Molecular Microbiology in Clinical Practice: Current and Future Applications: Molecular Microbiology
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Technological advances have yielded new molecular biology-based methods for the diagnosis of infectious diseases.  The newest and most powerful molecular diagnostic tests are available at regional and national reference laboratories, as well as at specialized centers that are certified to conduct metagenomic testing.  Metagenomic assays utilize advances in DNA extraction technology, DNA sequence library construction, high throughput DNA sequencing and automated data analysis to identify millions of individual strands of DNA extracted from clinical samples.  At present, metagenomic assays are only possible at a small number of special research, academic and commercial laboratories.  Continued research in human and path

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Publication Date
Sat Jan 05 2019
Journal Name
Iraqi Journal Of Physics
Study of nuclear structure for carbon isotopes using local scale transformation technique in shell model
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This work is devoted to study the properties of the ground states such as the root-mean square ( ) proton, charge, neutron and matter radii, nuclear density distributions and elastic electron scattering charge form factors for Carbon Isotopes (9C, 12C, 13C, 15C, 16C, 17C, 19C and 22C). The calculations are based on two approaches; the first is by applying the transformed harmonic-oscillator (THO) wavefunctions in local scale transformation (LST) to all nuclear subshells for only 9C, 12C, 13C and 22C. In the second approach, the 9C, 15C, 16C, 17C and 19C isotopes are studied by dividing the whole nuclear system into two parts; the first is the compact core part and the second is the halo part. The core and halo parts are studied using the

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Publication Date
Wed Nov 12 2025
Journal Name
Journal Of Baghdad College Of Dentistry
The effect of autologous bone marrow-derived stem cells with estimation of molecular events on tooth socket healing in diabetic rabbits (Immunohistochemical study)
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Background: Healing of a tooth extraction socket is a complex process involving tissue repair and regeneration. It involves chemotaxis of appropriate cells into the wound, Transformation of undifferentiated mesenchymal cells to osteoprogenitor cells, proliferation and differentiation of committed bone forming cells, extracellular matrix synthesis, mineralization of osteoid, maturation and remodeling of bone. These cellular events are precisely controlled and regulated by specific signaling molecules. Some of these like transforming growth factor beta (TGF-?), vascular endothelial growth factor (VEGF), bone morphogenetic proteins (BMP) and insulin like growth factors (IGF) are well conserved proteins involved in the initial response to injur

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Publication Date
Mon Aug 01 2022
Journal Name
Inorganic Chemistry Communications
Study to molecular insight into the role of aluminum nitride nanotubes on to deliver of 5-Fluorouracil (5FU) drug in smart drug delivery
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The adsorption process of 5-Fluorouracil (5FU) drugs on Aluminum nitride nanotubes surface (AlNNTs) have been evaluated through density functional theory (DFT). The DFT results show that the interaction of AlNNTs with the F atoms of 5FU drugs is strong due to the fact that the amount of adsorption energy was about − 29.65 kcal.mol−1. Conversely, the interaction of the 5FU through O atoms with the AlNNTs was weaker due to the lower value of adsorption energy. Also, based on the values of Gibbs free energy, the 5FU adsorption on the surfaces of AlNNTs was spontaneous. In addition, based on natural bond orbital (NBO) analysis, the direction of charge transfer was from fluorine’s σ orbitals of the drug to nitrogen’s and aluminum’s n*

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Publication Date
Fri Nov 29 2019
Journal Name
Iraqi Journal Of Physics
Study of Charge Density Distributions and Elastic Electron Scattering Cross Sections for some Stable Nuclei
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Publication Date
Thu Dec 28 2023
Journal Name
Al–bahith Al–a'alami
Effect of Political Factors on the Performance of Specialized Journalists in Iraqi Electronic Journalism
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This study aimed to identify the political factors influencing the performance of specialized journalists in Iraqi electronic newspapers. The significance of the study stems from the role of communication in newspapers that have established themselves in reality due to their wide dissemination, multiple uses, expanding freedom base, and the current diversity in perspectives. These newspapers highlight and publish societal issues of concern. The importance of these newspapers is associated with their creators who face various factors affecting their value and performance, whether positively or negatively. In light of this, the political factor was identified as the primary driver for other influencing factors. The

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Publication Date
Wed Nov 12 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Effect of canal dryness and flaring on the accuracy of two electronic apex locators
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Background: This in vitro study evaluated the effect of canal dryness and flaring on the accuracy of two electronic apex locators for working length (WL) determination. Materials and methods: Sixty extracted teeth were used, after access opening was done, the occlusal surface was flattened to create stable reference point. The teeth were randomly divided into two equal main groups of flared and unflared group each one of 30 teeth. The flaring was done with Gates Glidden drills. The two main groups were further subdivided into two subgroups: dry canal and wet canal using 5.25% sodium hypochlorite groups, Electronic WL of each sample was determined using both Root ZX and i-Root apex locator. Consequently, histologic WL was determined by shav

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