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Quantum Mechanical Calculations of R-O Thermal Bond Rupture Energies in Some Ampicillin Prodrugs

PM3 and Unrestricted Hartree Fock (UHF) quantum mechanical methods are carried out for the estimation of reaction path for the breakage of (R-O) bond rupture energies, for twelve ampicillin ester prodrugs derivatives, at their calculated equilibrium geometries, in addition to some physical properties such as heat of formation, total energy, dipole moment and the energy difference of EHOMO and ELUMO (ΔEHOMO-LUMO) energy levels, using the Gaussian-03 program. Comparisons were done between the total energies of the reactants, products, activation energies and transition states. The results show non possible use of some substituted organic groups as a carrier linkage for acidic ampicillin drug, whereas others show possible use as a carrier linkage. Density functional theory (DFT) calculations at a B3LYP/6-311G level were carried out for assignment IR vibration frequencies of R-O bond and for some important modes, for all ampicillin derivatives, depending on the pictures of its modes obtained from calculated IR spectra.

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Publication Date
Mon May 22 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
A Theoretical Study of the Effect of The Solvent Type on The Reorganization Energies of Dye - Semiconductor System Interface

    A theoretical calculation of the reorganization energies is demonstrated for semiconductor (TiOâ‚‚, ZnO) and organic dye (safranine T, and coumarin) with a variety solvent such that (water,  1­propanol, Formamide, Acetonitrile and Ethanol).     The reorganization energy values for dye –semiconductor interface system are large in high polar solvent (water 741 .0  , Acetonitrile 708 .0  , Ethanol 669 .0  ) and small in low polar solvent(1­propanol 635 .0  . The reorganization energy in safranine T –semiconductor system is larger ( 635 741.0  )than in coumarin –semiconductor for with the same solvents ( 612

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Publication Date
Mon Nov 26 2018
Journal Name
Al-khwarizmi Engineering Journal
Study the Effect of Different Percentages of Natural (Orange Peels and Date Seeds) and Industrial Materials (Carbon and Silica) on the Mechanical and Thermal Properties of Polymeric Reinforced Composites

Mechanical and thermal properties of composites, consisted of unsaturated polyester resin, reinforced by different kinds of natural materials (Orange peels and Date seeds) and industrial materials (carbon and silica) with particle size 98 µm were studied. Various weight ratios, 5, 10, and 15 wt. % of natural and industrial materials have been infused into polyester. Tensile, three-point bending and thermal conductivity tests were conducted for the unfilled polyester, natural and industrial composite to identify the weight ratio effect on the properties of materials. The results indicated that when the weight ratio for polyester with date seeds increased from 10% to 15%, the maximum Young’s modulus decreased by 54%. When the weight rat

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Publication Date
Sun Jan 13 2019
Journal Name
Iraqi Journal Of Physics
Shell model and Hartree-Fock calculations of electron scattering form factors for 25Mg nucleus

Shell model and Hartree-Fock calculations have been adopted to study the elastic and inelastic electron scattering form factors for 25Mg nucleus. The wave functions for this nucleus have been utilized from the shell model using USDA two-body effective interaction for this nucleus with the sd shell model space. On the other hand, the SkXcsb Skyrme parameterization has been used within the Hartree-Fock method to get the single-particle potential which is used to calculate the single-particle matrix elements. The calculated form factors have been compared with available experimental data.

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Publication Date
Sun Apr 16 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Theoretical Calculations For Sputtering Yield of Iron Bombarding by (H, D, T, He) Ions

Extended calculations for  sputtering yield   through bombed Iron – target   by ( H,D ,T ,He )  ions plasma are accomplished .The calculations include changing the  input    parameters  :    the energy  of ( H,D ,T ,He ) ions plasma, the hit target angle of Iron, change  atomic   mass  of incident ion. The program TRIM is used to accomplish these calculations. The results     show   that   sputtering   yield is   directly   dependent   on   these parameters. It can   change the incident angle of ( H,D ,T ,He ) ions   and energy&n

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Publication Date
Fri Dec 15 2023
Journal Name
Iraqi Journal Of Laser
Numerical Simulation of Metasurface Grating to Function as Polarization Modulator in Quantum Key Distribution Systems

Polarization modulation plays an important role in polarization encoding in quantum key distribution. By using polarization modulation, quantum key distribution systems become more compact and more vulnerable as one laser source is used instead of using multiple laser sources that may cause side-channel attacks. Metasurfaces with their exceptional optical properties have led to the development of versatile ultrathin optical devices. They are made up of planar arrays of resonant or nearly resonant subwavelength pieces and provide complete control over reflected and transmitted electromagnetic waves opening several possibilities for the development of innovative optical components. In this work, the Si nanowire metasurface grating polarize

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Publication Date
Fri Dec 15 2023
Journal Name
Iraqi Journal Of Laser
Numerical Simulation of Metasurface Grating to Function as Polarization Modulator in Quantum Key Distribution Systems

larization modulation plays an important role in polarization encoding in quantum key distribution. By using polarization modulation, quantum key distribution systems become more compact and more vulnerable as one laser source is used instead of using multiple laser sources that may cause side-channel attacks. Metasurfaces with their exceptional optical properties have led to the development of versatile ultrathin optical devices. They are made up of planar arrays of resonant or nearly resonant subwavelength pieces and provide complete control over reflected and transmitted electromagnetic waves opening several possibilities for the development of innovative optical components. In this work, the Si nanowire metasurface

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Publication Date
Thu Nov 02 2023
Journal Name
Journal Of Engineering
The Effect of Using Different Aspect Ratios of Sustainable Copper Fiber on Some Mechanical Properties of High-Strength Green Concrete

To achieve sustainability, use waste materials to make concrete to use alternative components and reduce the production of Portland cement. Lime cement was used instead of Portland cement, and 15% of the cement's weight was replaced with silica fume. Also used were eco-friendly fibers (copper fiber) made from recycled electrical. This work examines the impact of utilizing sustainable copper fiber with different aspect ratios (l/d) on some mechanical properties of high-strength green concrete. A high-strength cement mixture with a compressive strength of 65 MPa in line with ACI 211.4R was required to complete the assignment. Copper fibers of 1% by volume of concrete were employed in mixes with four different aspect ratios

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Publication Date
Wed Nov 20 2024
Journal Name
Journal Of Baghdad College Of Dentistry
The effect of addition of hydroxyapatite microscopic fillers on surface roughness and some mechanical properties of heat cured acrylic resin

Background: this study aimed to evaluate the effect of addition of hydroxyapatite micro filler in three concentrations (5%, 10%, 15%) on surface roughness, impact strength, flexural strength and hardness. Material and methods: One hundred sixty acrylic samples were used in this study,40 samples were used for each test(impact strength ,flexural strength ,hardness and surface roughness).The test group divided into four subgroups(n=10) for controlgroup,5%,10% ,15%H,A.concentration addition groups .Impact testing device, flexural strength testing device, shore hardness tester and profilometer device were used to measure the four tests examined in this study. Results: the results showed a significant increase in impact strength, hardness in all

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Publication Date
Sat Dec 26 2020
Journal Name
International Journal Of Pharmaceutical Research
Publication Date
Sun Jan 27 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The Role of Inspection In Achieving Banking Compliance: An Applied Study In A Sample o Iraq Banks

The Banking Supervision of the most important functions of the Central Bank of Iraq, which he intended to have a strong banking system and a sound and competitive, and exercised control over the banks by inspection bodies to ensure their compliance with the laws, regulations and orders and instructions and the safety of their financial positions.

The research was aimed to release the concept of banking inspection, compliance and problems and obstacles faced by the inspectors, and monitors compliance and down to make recommendations.

Has been reached on a set of theoretical and practical conclusions, including: -

1-confirmed the statistical analysis of the answers to the research sample the importance of the role o

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