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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
Thu Aug 30 2018
Journal Name
Iraqi Journal Of Science
Calculation of Pollution Indicators and Health Hazards of Heavy Elements in Surface Soils in Samarra City
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The current study focuses on the assessment of pollution indicators and health risks of heavy elements in the surface soil of Samarra City. Twelve soil sample collected from different sites in Samarra City, analysis of soil sample to find the heavy metals concentrations  which As, Br, Co, Cr, Cu, Mn, Mo, Ni, Pb, Sn, V, Zn, Zr, U, B, Cd, Hg, Th, Ce, La, Th, B, Ba .The results are compared with limit of world standard (12). The higher values which refer to pollution in heavy metal are  Cr, Cu, Ni, Zn, Zr, Cd due to industry activity and Hg higher concentration because of Pharmaceutical Industries and Medical Waste . The high concentration in V, Br, Mo, Se, As  because of agriculture activity. The enrichment factor calculated

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Publication Date
Mon Jan 01 2018
Journal Name
Aip Conference Proceedings
Theoretical study of electronic transfer current rate at dye-sensitized solar cells
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Publication Date
Thu Apr 01 2021
Journal Name
Journal Of Molecular Structure
Mixed-ligand complexes of ampicillin derived Schiff base ligand and Nicotinamide: Synthesis, physico-chemical studies, DFT calculation, antibacterial study and molecular docking analysis
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A novel series of mixed-ligand complexes of the type, [ML1(L2)3]Clx [M= Cr(III), Fe(III), Co(II),Ni(II), Cu(II), Cd(II) and Hg(II), n = 2, 3], was synthesized using Schiff base (HL1) as main ligand, nicotinamide (L2) as secondary ligand, and the corresponding metal ions in 1:3:1 molar ratio. The main ligand, HL1 was prepared by the interaction of ampicillin drug and 4-chlorobenzophenone. The synthesized mixed ligand complexes were characterized by elemental analysis, UV-Vis, FT-IR,1H-NMR,13C-NMR and TG/DTG studies. In the mixed-ligand complexes, the Schiff base ligand, HL1 showed coordination to the central metal ion in tridentate manner via azomethine nitrogen, β-lactam ring oxygen and deprotonated carboxylic oxygen atoms, whereas the sec

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Publication Date
Sun Jan 01 2023
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees22fr
A theoretical enhancement of electronic transfer dynamics in the D35CPDT dye donor to π‘»π’Šπ‘ΆπŸ acceptor
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Publication Date
Mon Jan 01 2018
Journal Name
Surface And Coatings Technology
Effect of new zirconia surface coatings on the surface properties and bonding strength of veneering zirconia substrate
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Publication Date
Thu Dec 30 2021
Journal Name
Iraqi Journal Of Science
Ab initio Study of the Electronic and Optical Properties of Stable Boron Sheet
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    Utilizing first principles calculations within PW91 exchange-correlation method, we investigated a boron sheet that exhibits related electronic properties. The 2-dimensional boron sheet is flattened and has an atomic structure where the pair cores of every three ordered hexagons within the hexagonal network are loaded up by extra atoms, which saves the triangular lattice symmetry. The boron sheet takes possession of intrinsic metal properties and the electronic bands are comparable to the  bands of the graphene that are close to the Fermi level. The real and imaginary parts of the dielectric function show a metallic or semiconductor behaviour, depending on the electric field direction.

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Publication Date
Sun Sep 01 2019
Journal Name
Journal Of Global Pharma Technology
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
Sat Jan 01 2022
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees21gr
Theoretical studies of electronic transition characteristics of senstizer molecule dye N3-SnO2 semiconductor interface
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Theoretical studies of electronic transition characteristics of senstizer molecule dye N3-SnO2 semiconductor interface. Available from: https://www.researchgate.net/publication/362773032_Theoretical_studies_of_electronic_transition_characteristics_of_senstizer_molecule_dye_N3-SnO2_semiconductor_interface [accessed May 01 2023].

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Publication Date
Mon Dec 06 2021
Journal Name
Karbala International Journal Of Modern Science
Calculation and comparison of certain physical properties of sample irregular galaxies with the Milky Way galaxy
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Publication Date
Tue Dec 01 2009
Journal Name
Iraqi Journal Of Physics
Study of the Electronic Properties and Hall Effect of Amorphous Si1-xGex:H Thin Films
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The electronic properties and Hall effect of thin amorphous Si1-xGex:H films of thickness (350 nm) have been studied such as dc conductivity, activation energy, Hall coefficient under magnetic field (0.257 Tesla) for measuring carrier density of electrons and holes and Hall mobility as a function of germanium content (x = 0–1), deposition temperature (303-503) K and dopant concentration for Al and As in the range (0-3.5)%. The composition of the alloys and films were determined by using energy dispersive spectroscopy (EDS) and X-ray photoelectron spectroscopy (XPS).
This study showed that dc conductivity of a-Si1-xGex:H thin films is found to increase with increasing Ge content and dopant concentration, whereas conductivity activati

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