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Comparing Study of The Stability and spectral properties vibrations for some Tellurium (IV) compounds containing cycloctadienyl group by Quantum Mechanical Calculations
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Density Functional Theory (DFT) with B3LYP hybrid exchange-correlation functional and 3-21G basis set and semi-empirical methods (PM3) were used to calculate the energies (total energy, binding energy (Eb), molecular orbital energy (EHOMO-ELUMO), heat of formation (?Hf)) and vibrational spectra for some Tellurium (IV) compounds containing cycloctadienyl group which can use as ligands with some transition metals or essential metals of periodic table at optimized geometrical structures.

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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
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Synthesis and biological studies for some heterocyclic compounds derived from 2-Morpholino-1,8- naphthyridine-4-carboxylic acid
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New heterocyclic compounds derived from 2-Morpholino-1,8-naphthyridine-4-carboxylic acid such as oxadiazolo, thiadiazolo – thione and triazolo-thione have been prepared and characterized on the basis of IR and 1H NMR spectra data. The hydrizide compound was utilized as a starting material for preparing of these compounds. The second part of this study involves the biological studies of some of these naphthyridine derivatives by using three different kinds of bacteria namely: Staphylococcus aureus, Pseudomonas aeruglnosa and Escherichia coli. The data indicated that some of these compounds have a good activity against the tested bacteria in comparison to antibiotics.

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Publication Date
Wed Jul 01 2020
Journal Name
Chemical Engineering Research And Design
Simultaneous studies of emulsion stability and extraction capacity for the removal of tetracycline from aqueous solution by liquid surfactant membrane
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Publication Date
Wed Jan 02 2019
Journal Name
Pramana
The description of quantum dielectric function for insulators over Bethe surface
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Publication Date
Tue Mar 12 2024
Journal Name
Semiconductor Physics, Quantum Electronics And Optoelectronics
Numerical study of single-layer and interlayer grating polarizers based on metasurface structures for quantum key distribution systems
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Polarization is an important property of light, which refers to the direction of electric field oscillations. Polarization modulation plays an essential role for polarization encoding quantum key distribution (QKD). Polarization is used to encode photons in the QKD systems. In this work, visible-range polarizers with optimal dimensions based on resonance grating waveguides have been numerically designed and investigated using the COMSOL Multiphysics Software. Two structures have been designed, namely a singlelayer metasurface grating (SLMG) polarizer and an interlayer metasurface grating (ILMG) polarizer. Both structures have demonstrated high extinction ratios, ~1.8·103 and 8.68·104 , and the bandwidths equal to 45 and 55 nm for th

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Publication Date
Wed Feb 01 2012
Journal Name
International Review Of Physics (e-journal) (irephy)
Some structural properties studying of porous silicon preparing by photochemical etching
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Publication Date
Sat Dec 03 2016
Journal Name
Journal Of Genetic And Environmental Resources Conservation
Examination the efficiency of NDVI index by comparing with STVI-4 index to recognize the vegetation cover
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Publication Date
Wed Feb 16 2022
Journal Name
Journal Of Economics And Administrative Sciences
Solving Resource Allocation Model by Using Dynamic Optimization Technique for Al-Raji Group Companies for Soft Drinks and Juices
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In this paper, the problem of resource allocation at Al-Raji Company for soft drinks and juices was studied. The company produces several types of tasks to produce juices and soft drinks, which need machines to accomplish these tasks, as it has 6 machines that want to allocate to 4 different tasks to accomplish these tasks. The machines assigned to each task are subject to failure, as these machines are repaired to participate again in the production process. From past records of the company, the probability of failure machines at each task was calculated depending on company data information. Also, the time required for each machine to complete each task was recorded. The aim of this paper is to determine the minimum expected ti

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Publication Date
Mon Mar 01 2010
Journal Name
Al-khwarizmi Engineering Journal
Microstructure and Some Properties of Aluminum-Silicon Matrix Composites Reinforced by Alumina or Chromia
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In this work, yttrium oxide particles (powder) reinforced AL-Si matrix composites (Y2O3/Al-Si) and Chromium oxide particles reinforced AL-Si matrix composites (Cr2O3/AL-Si) were prepared by direct squeeze casting. The volume percentages of yttrium oxide used are (4, 8.1, 12.1, 16.1 vol %) and the volume percentages of the chromium oxide particles used are (3.1, 6.3, 9.4, 12.5 vol. %). The parameters affecting the preparation of Y2O3/Al-Si and Cr2O3/AL-Si composites by direct squeeze casting process were studied. The molten Al-Si alloy with yttrium oxide particles or with chromium oxide particles was stirred again using an electrical stirrer at speed 500 rpm  and the molten alloy was  poured  into the squeeze die cavity. Th

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Publication Date
Mon Mar 01 2021
Journal Name
Iraqi Journal Of Physics
Investigation of Structural, Mechanical, Thermal and Optical Properties of Cu Doped TiO2
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In this work, Pure and Cu: doped titanium dioxide nano-powder was prepared through a solid-state method. the dopant concentration [Cu/TiO2 in atomic percentage (wt%)] is derived from 0 to 7 wt.%. structural properties of the samples performed with XRD revealed all nanopowders are of titanium dioxide having polycrystalline nature. Physical and Morphological studies were conducted using a scanning electronic microscope SEM test instrument to confirm the grain size and texture. The other properties of samples were examined using an optical microscope, Lee's Disc, Shore D hardness instrument, Fourier-transform infrared spectroscopy (FTIR), and Energy-dispersive X-ray spectroscopy (EDX). Results showed that the thermal conductivity

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