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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
Sat Jan 03 2026
Journal Name
Journal Of Molecular Structure
Synthesis, characterization, DFT calculations, molecular docking, ADMET analysis and biological activity of Schiff base metal complexes against colon cancer cells
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Publication Date
Mon Jun 10 2024
Journal Name
Iraqi Journal For Computer Science And Mathematics
Solving tri-criteria: total completion time, total late work, and maximum earliness by using exact, and heuristic methods on single machine scheduling problem
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The presented study investigated the scheduling regarding  jobs on a single machine. Each  job will be processed with no interruptions and becomes available for the processing at time 0. The aim is finding a processing order with regard to jobs, minimizing total completion time , total late work , and maximal tardiness  which is an NP-hard problem. In the theoretical part of the present work, the mathematical formula for the examined problem will be presented, and a sub-problem of the original problem of minimizing the multi-objective functions  is introduced. Also, then the importance regarding the dominance rule (DR) that could be applied to the problem to improve good solutions will be shown. While in the practical part, two

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Publication Date
Wed Dec 01 2021
Journal Name
Baghdad Science Journal
Reactivity of O-Drug Bond in some Suggested Voltarine Carriers: Semiempirical and ab Initio Methods
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In this work, the possibility to use new suggested carriers (D= Aspirin, Ibuprofen, Paracetamol, Tramal) is discussed for diclofenac drug (voltarine) by using quantum mechanics calculations. The calculation methods (PM3) and (DFT) have been used for determination the reaction path of (O-D) bond rupture energies. Different groups of drugs as a carrier for diclofenac prodrugs (in a vacuum) have been used; at their optimized geometries. The calculations included the geometrical structure and some of the physical properties, in addition to the toxicity, biological activity, and NLO properties of the prodrugs, investigated using HF method. The calculations were done by Gaussian 09 program. The comparison was made for total energies of reactan

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Publication Date
Mon Jul 01 2024
Journal Name
Iop Conference Series: Earth And Environmental Science
Changes in the Growth and Yield of Broccoli Grown in the Alternative Solution ABEER, Affected by Gas Enrichment and Spraying with Organic Nutrients under the Hydroponic Cultivation System
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Abstract<p>A Field experiment was conducted in Horticulture and Landscape Department, College of Agricultural Engineering Sciences, University of Baghdad, Al-Jadriah during fall 2019-2020 to study changes in the growth and yield of broccoli grown in the alternative solution ABEER, affected by gas enrichment and spraying with coconut water and moringa aqueous extract under the hydroponic cultivation system. Nested design with three replications adopted in the experiment, each of them included in main plot the first factor, which is gas enrichment (O<sub>2</sub> and O<sub>3</sub>), Then levels of second factor were randomly distributed within each replicate, which included spra</p> ... Show More
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Publication Date
Fri Sep 30 2022
Journal Name
Journal Of Economics And Administrative Sciences
Comparison of Some Methods for Estimating the Survival Function and Failure Rate for the Exponentiated Expanded Power Function Distribution
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     We have presented the distribution of the exponentiated expanded power function (EEPF) with four parameters, where this distribution was created by the exponentiated expanded method created by the scientist Gupta to expand the exponential distribution by adding a new shape parameter to the cumulative function of the distribution, resulting in a new distribution, and this method is characterized by obtaining a distribution that belongs for the exponential family. We also obtained a function of survival rate and failure rate for this distribution, where some mathematical properties were derived, then we used the method of maximum likelihood (ML) and method least squares developed  (LSD)

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Publication Date
Fri Sep 30 2022
Journal Name
Journal Of Economics And Administrative Sciences
Comparison of Some Methods for Estimating the Survival Function and Failure Rate for the Exponentiated Expanded Power Function Distribution
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       We have presented the distribution of the exponentiated expanded power function (EEPF) with four parameters, where this distribution was created by the exponentiated expanded method created by the scientist Gupta to expand the exponential distribution by adding a new shape parameter to the cumulative function of the distribution, resulting in a new distribution, and this method is characterized by obtaining a distribution that belongs for the exponential family. We also obtained a function of survival rate and failure rate for this distribution, where some mathematical properties were derived, then we used the method of maximum likelihood (ML) and method least squares developed  (LSD) to estimate the parameters an

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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
Sun Feb 20 2005
Journal Name
Baghdad Science Journal
Modification and Study Biological Activity of Chitosan with Compounds Containing Azo Group
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In the present research synthesis and study of biological activity a series of new polymers modified of chitosan with compounds containing azo group. Beginning diazonium salt produced from 3,3'-dimethyl-[1,1'-biphenyl]-4,4'-diamine reacted with concentrated HCl acid and sodium nitrite. The coupling reaction between diazonium salt with substituted aromatic aldehyde to produce Azo derivatives )1-6(. Azo Schiff bases Chitosan )7-12( were synthesized by condensation of Chitosan with Azo derivatives )1-6( in ethanol with some drops of glacial acetic acid. The structural modifications of Chitosan ring (linked to a bioactive azo moiety) were expected to give new derivatives )7-12( with a diverse range of biological functions. These compounds' st

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Publication Date
Tue Jan 01 2019
Journal Name
Energy Procedia
Improved thermal and mechanical properties of CdBa2-x SrxCa2Cu3O8+δ superconducting compounds
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Publication Date
Fri Feb 20 2026
Journal Name
Russian Journal Of Organic Chemistry
Synthesis and Biological Activity of New Heterocyclic Compounds Derived from Diamine Derivatives
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