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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 Mar 07 2018
Journal Name
Liquid Crystals
Synthesis and mesomorphism behaviour of chalcones and pyrazoles type compounds as photo-luminescent materials
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Publication Date
Fri Sep 23 2016
Journal Name
Spie Proceedings
Quantifying charge trapping and molecular doping in organic p-i-n diodes
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Publication Date
Mon Jan 01 2024
Journal Name
Current Chemistry Letters
Synthesis and characterisation of novel metal-organic frameworks (MOFs) based on zirconium and bicinchoninic acid
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Metal-organic frameworks (MOFs) are a relatively new class of materials of unique porous structures and exceptional properties. Currently, more than 110,000 types of MOFs have been reported among the countless possibilities. In this study, we have synthesised a novel MOF using zirconium chloride as the metal source and 4,4'-dicarboxy-2,2'-biquinoline (bicinchoninic acid disodium salt) as the linker, which reacted in N,N-Dimethylformamide (DMF) solvent. Three preparation methods were employed to prepare five types of the MOF, and they were compared to optimize the synthesis conditions. The resulting MOFs, named Zr-BADS, were characterised using scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), microscopy, and

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Publication Date
Wed Aug 30 2023
Journal Name
Al-kindy College Medical Journal
Utilizing the R.E.N.A.L Nephrometry Score to predict the Surgical Technique and Peri-operative Outcomes of Renal Masses
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Background: despite the rise in the incidence of renal cell carcinoma attributed to availability of medical imaging, a considerable decline in mortality is an association. Morbidity-wise, the shift from radical nephrectomy to partial nephrectomy is the trend for now. Multiple scoring systems have been introduced over the past decades to help surgeons choose between radical and partial nephrectomy. One commonly used system is the RENAL nephrometry score that was first introduced by Kutikov and Uzzo in 2009.

Objective: to evaluate the role of RENAL nephrometry scoring system in predicting the surgical technique to use to resect renal masses and associated perioperative outcomes.

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Publication Date
Tue Apr 30 2024
Journal Name
Iraqi Journal Of Science
Synthesis and Characterization of some new heterocyclic derivatives from aromatic carbonyl ‎compounds and carboxylic acids with Evaluation some of them for biological activity
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     In this research investigation, a total of eighteen diverse tetra- and penta-lateral cyclic compounds were synthesized. These included 1,3,4-thiadiazole, thiazolidin-4-one (via an alternative method), 1,2,4-triazole, carbothioamide, thiazole-4-one, azetidin-2-one, and oxazole. The synthesis procedure entailed a sequence of reactions. The thiazolidine-4-one 1 was obtained by reaction p-aminobenzoic acid with thiosemicarbazide, followed by treatment with p-tolualdehyde to produce Schiff base 2. Reaction Schiff base 2 with mercaptoacetic acid in dry benzene was carried out to produce thiazolidine-4-one 3. In another synthesis pathway, the esterification of p-nitro benzoic acid with ethanol in the presence of sulfuric acid was

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Publication Date
Sat Mar 28 2020
Journal Name
Iraqi Journal Of Science
Image Classification Schemes Based on Sliced Radial Energy Distribution of DFT and the Statistical Moments of Haar Wavelet
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Texture recognition is used in various pattern recognition applications and texture classification that possess a characteristic appearance. This research paper aims to provide an improved scheme to provide enhanced classification decisions and to decrease processing time significantly. This research studied the discriminating characteristics of textures by extracting them from various texture images using discrete Haar transform (DHT) and discrete Fourier transform DFT. Two sets of features are proposed; the first set was extracted using the traditional DFT, while the second used DHT. The features from the Fourier domain are calculated using the radial distribution of spectra, while for those extracted from Haar Wavelet the statistical

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Publication Date
Sun Jun 11 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Quantum Mechanical Study Using the DFT Method of the Structure, Stability and Vibrationalmosion of the Ketones of Cyclopropane
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  In this study a DFT calculation on cyclopropanone, cyclopropandione and cyclopropantrione molecules was performed using the basis function 6-31G ** / MP2 and exchange correlation potential B3-LYP. The results showed that the ground state of all molecules geometry belong to the point group 𝐶2𝑣where a vibronic coupling between the vibrational motion with the electronic ground state in the molecule C3O3 this leads to a reduction in symmetry of the molecule from𝐷3â„Žto 𝐶2𝑣, the driving force of this process is accessing to the electronic configuration complies with Hückel aromatic systems with two electrons. Also in this, study the normal modes of vibration, frequencies, intensities and symm

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Publication Date
Mon Apr 01 2024
Journal Name
Journal Of Environmental Chemical Engineering
A critical review describes wastewater photocatalytic detoxification over Bi5O7I-based heterojunction photocatalysts: Characterizations, mechanism insight, and DFT calculations
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Publication Date
Wed Dec 15 2021
Journal Name
Journal Of Baghdad College Of Dentistry
Root and Root Canal Morphology: Study Methods and Classifications
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Background: Morphology of the root canal system is divergent and unpredictable, and rather linked to clinical complications, which directly affect the treatment outcome. This objective necessitates continuous informative update of the effective clinical and laboratory methods for identifying this anatomy, and classification systems suitable for communication and interpretation in different situations. Data: Only electronic published papers were searched within this review. Sources: “PubMed” website was the only source used to search for data by using the following keywords "root", "canal", "morphology", "classification". Study selection: 153 most relevant papers to the topic were selected, especially the original articles and review pa

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Publication Date
Mon Dec 31 2012
Journal Name
Al-khwarizmi Engineering Journal
Experimental Study on the Impact of External Geometrical Shape on Free and Forced Convection Time Dependent Average Heat Transfer Coefficient during Cooling Process
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In this research, an experimental study was conducted to high light the impact of the exterior shape of a cylindrical body on the forced and free convection heat transfer coefficients when the body is hold in the entrance of an air duct. The impact of changing the body location within the air duct and the air speed are also demonstrated. The cylinders were manufactured with circular, triangular and square sections of copper for its high thermal conductivity with appropriate dimensions, while maintaining the surface area of all shapes to be the same. Each cylinder was heated to a certain temperature and put inside the duct at certain locations. The temperature of the cylinder was then monitored. The heat transfer coefficient were then cal

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