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HOMO-LUMO Energies and Geometrical Structures Effecton Corrosion Inhibition for Organic Compounds Predict by DFT and PM3 Methods
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A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolute electron negativity (χ), and global electrophilicity index (ω) respectively. Mulliken population was also essential to determine a local reactivity by indicating reactive centers and identifyinga potential nucleophilic and electrophilic attacks sites. The adsorption of compounds is also discussedwith the bonds length, the angles, and tetrahedral of molecules. The 2SB best from 4NBP as corrosion inhibitors according to theoretical and experimental proving.Predicated.

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Publication Date
Wed Jan 01 2020
Journal Name
International Journal Of Pharmaceutical Research
Synthesis, characterization and bioactivity study of mixed-lig and complexes with some metal ions for new dithiocarbamate,3-aminophenol
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Publication Date
Mon Oct 01 2018
Journal Name
Iraqi Journal Of Physics
Study of matter density distributions, elastic charge form factors and size radii for halo 11Be, 19C and 11Li nuclei
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In this work, the calculation of matter density distributions, elastic charge form factors and size radii for halo 11Be, 19C and 11Li nuclei are calculated. Each nuclide under study are divided into two parts; one for core part and the second for halo part. The core part are studied using harmonic-oscillator radial wave functions, while the halo part are studied using the radial wave functions of Woods-Saxon potential. A very good agreement are obtained with experimental data for matter density distributions and available size radii. Besides, the quadrupole moment for 11Li are generated.

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Publication Date
Mon May 01 2017
Journal Name
Spectrochimica Acta Part A: Molecular And Biomolecular Spectroscopy
Extraction, preparation and application of pigments from Cordyline fruticosa and Hylocereus polyrhizus as sensitizers for dye-sensitized solar cells
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Publication Date
Thu Jul 16 2020
Journal Name
Polymer Bulletin
Fabrication and evaluation of structural, thermal, mechanical and optical behavior of epoxy–TEOS/MWCNTs composites for solar cell covering
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Publication Date
Sun Jan 08 2023
Journal Name
Journal Of Planner And Development
Statistical Evaluation of the Planning Process and Scheduling Management for Irrigation and Drainage Projects in the Republic of Iraq
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The Research aims to investigate into reality in terms of planning and scheduling management process for sake the implementation and maintenance of irrigation and drainage projects in the Republic of Iraq, with an indication of the most important obstacles that impede the planning and scheduling management process for these projects and ways of addressing them and minimizing their effects.                                                  For the purpose of achieving the goal of the research, a sci

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Publication Date
Mon Oct 01 2018
Journal Name
Iraqi Journal Of Physics
Study of matter density distributions, elastic charge form factors and size radii for halo 11Be, 19C and 11Li nuclei
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In this work, the calculation of matter density distributions, elastic charge form factors and size radii for halo 11Be, 19C and 11Li nuclei are calculated. Each nuclide under study are divided into two parts; one for core part and the second for halo part. The core part are studied using harmonic-oscillator radial wave functions, while the halo part are studied using the radial wave functions of Woods-Saxon potential. A very good agreement are obtained with experimental data for matter density distributions and available size radii. Besides, the quadrupole moment for 11Li are generated.

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Publication Date
Tue Jun 01 2021
Journal Name
Swarm And Evolutionary Computation
A review of heuristics and metaheuristics for community detection in complex networks: Current usage, emerging development and future directions
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Publication Date
Tue Jun 01 2021
Journal Name
Swarm And Evolutionary Computation
A review of heuristics and metaheuristics for community detection in complex networks: Current usage, emerging development and future directions
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Publication Date
Fri Dec 01 2023
Journal Name
Iraqi Journal Of Physics
Study of the Symmetry Energy and the Nuclear Equation of State for 13O -13B and 13N-13C Mirror Nuclei
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In parallel with the shell model using the harmonic oscillator's single-particle wave functions, the Hartree-Fock approximation was also used to calculate the neutron skin thickness, the mirror charge radii, and the differences in proton radii for 13O-13B and 13N-13C mirror nuclei. The calculations were done for both mirror nuclei in the psdpn model space. Depending on the type of potential used, the calculated values of skin thickness are affected. The symmetry energy and the symmetry energy's slope at nuclear saturation density were also determined, and the ratio of the density to the saturation density of nuclear matter and the symmetry energy has a nearly linear correlation. The mirror ener

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Publication Date
Tue Jun 01 2021
Journal Name
Swarm And Evolutionary Computation
A review of heuristics and metaheuristics for community detection in complex networks: Current usage, emerging development and future directions
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Sensibly highlighting the hidden structures of many real-world networks has attracted growing interest and triggered a vast array of techniques on what is called nowadays community detection (CD) problem. Non-deterministic metaheuristics are proved to competitively transcending the limits of the counterpart deterministic heuristics in solving community detection problem. Despite the increasing interest, most of the existing metaheuristic based community detection (MCD) algorithms reflect one traditional language. Generally, they tend to explicitly project some features of real communities into different definitions of single or multi-objective optimization functions. The design of other operators, however, remains canonical lacking any inte

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