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GEOMETRY OPTIMIZATION OF COUPLING ALLIN -METFORMIN USING DFT/B3LYP MOLECULAR MODELLING TECHNIQUE: GEOMETRY OPTIMIZATION OF COUPLING ALLIN -METFORMIN USING DFT/B3LYP MOLECULAR MODELLING TECHNIQUE
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This researchpaper includes the incorporation of Alliin at various energy levels and angles 

With Metformin using Gaussian 09 and Gaussian view 06. Two computers were used in this work. Samples were generated to draw, integrate, simulate and measure the value of the potential energy surface by means of which the lowest energy value was (-1227.408au). The best correlation compound was achieved between Alliin and Metformin through the low energy values where the best place for metformin to bind was through (CH2-).  This is considered to be very useful for the industrial application of drugs.

This level of calculation was used for physical and quantum properties such as total energy, HOMO and LUMO orbitals energies, and power gap. Besides, the calculation of FT-IR spectra in the range 400-4000 cm-1 was calculated in addition to the essential vibrational frequencies and the intensity of the vibrational bands. Moreover, the chemical displacement of the 1H and 13C NMR of the compound in the ground state was studied.

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Publication Date
Thu Sep 30 2010
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
REMOVAL of HEAVY METALS IONS from AQUEOUS SOLUTIONS USING BIOSORPTION onto BAMBOO
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Feasibility of biosorbent of England bamboo plant origin was tested for removal of priority metal ions such as Cu and Zn from aqueous solutions in single metal state. Batch single metal state experiments were performed to determine the effect of dosage (0.5, 1 and 1.5 g), pH (3, 4, 4.5, 5 and 6), mixing speed (90, 111, 131, 156 and 170 rpm), temperature (20, 25, 30 and 35 °C) and metal ion concentration (10, 50, 70, 90 and 100 mg/L) on the ability of dried biomass to remove metal from solutions which were investigated. Dried powder of bamboo removed (for single metal state) about 74 % Cu and 69% Zn and maximum uptake of Cu and Zn was 7.39 mg/g and 6.96 mg/g respectively, from 100 mg/L of synthetic metal solution in 120 min. of contact t

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Publication Date
Wed Dec 14 2016
Journal Name
Journal Of Baghdad College Of Dentistry
In Vitro Comparative Assessment of Composite Nanoleakage Using Various Dentine Surface Treatments
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Background: The treatment of dental tissues proceeding to adhesive procedures is a crucial step in the bonding protocol and decides the clinical success ofrestorations. This study was conducted in vitro, with the aim of evaluating thenanoleakage on the interface between the adhesive system and the dentine treated by five surface modalities using scanning electron microscopy and energydispersiveX-ray spectrometry. Materials and methods: Twenty five extracted premolars teeth were selected in the study. Standardized class V cavities were prepared on the buccal and lingual surfaces then the teeth divided into five main groups of (5 teeth in each group n=10) according to the type of dentine surface treatment that was used: Group (A): dentine was

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Publication Date
Sun Dec 01 2002
Journal Name
Iraqi Journal Of Physics
Study of Gamma — irradiation effects on the Polymethylmethacrylate (PMMA) Using (PAL) Method
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Gamma - irradiation effect on polymethylmethacrylate (PMMA) samples has been studied using Positron Annihilation Lifetime (PAL) method. The orthopositronium (o-Ps) lifetime τ3, hence the o-ps parameters, the volume hole size (Vh) and the free volume fraction (Ꞙh) in the irradiated samples were measured as a function of gamma-irradiation dose up to 28.05 kGy. It has been shown that τ 3, Vh, and Ꞙh, are increasing in general with increasing gamma-dose, to reach a maximum percentage increment of 22.42% in τ3, 60% in Vh and 29.5% in Ꞙh, at. 2.55 kGy, whereas τ2 reaches maximum increment of 119. 7% at 7.65 kGy. The results s

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Publication Date
Mon Aug 06 2018
Journal Name
Indian Journal Of Applied Research
STATISTICAL METHOD FOR SOLVING TRANSPORTATION PROBLEMS OF USING THE PROGRAMMING LANGUAGE MATLAB
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Original Research Paper Mathematics 1-Introduction : In the light of the progress and rapid development of the applications of research in applications fields, the need to rely on scientific tools and cleaner for data processing has become a prominent role in the resolution of decisions in industrial and service institutions according to the real need of these methods to make them scientific methods to solve the problem Making decisions for the purpose of making the departments succeed in performing their planning and executive tasks. Therefore, we found it necessary to know the transport model in general and to use statistical methods to reach the optimal solution with the lowest possible costs in particular. And you know The Transportatio

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Publication Date
Thu Jan 01 2015
Journal Name
Energy Sources, Part A: Recovery, Utilization, And Environmental Effects
Ultra Deep Hydrotreatment of Iraqi Vacuum Gas Oil Using a Modified Catalyst
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A set of hydro treating experiments are carried out on vacuum gas oil in a trickle bed reactor to study the hydrodesulfurization and hydrodenitrogenation based on two model compounds, carbazole (non-basic nitrogen compound) and acridine (basic nitrogen compound), which are added at 0–200 ppm to the tested oil, and dibenzotiophene is used as a sulfur model compound at 3,000 ppm over commercial CoMo/ Al2O3 and prepared PtMo/Al2O3. The impregnation method is used to prepare (0.5% Pt) PtMo/Al2O3. The basic sites are found to be very small, and the two catalysts exhibit good metal support interaction. In the absence of nitrogen compounds over the tested catalysts in the trickle bed reactor at temperatures of 523 to 573 K, liquid hourly space v

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Publication Date
Mon Oct 21 2019
Journal Name
Civil Engineering Journal
Non-Smooth Behavior of Reinforced Concrete Beam Using Extended Finite Element Method
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Flexure members such as reinforced concrete (RC) simply supported beams subjected to two-point loading were analyzed numerically. The Extended Finite Element Method (XFEM) was employed for the treatment the non-smooth h behaviour such as discontinuities and singularities. This method is a powerful technique used for the analysis of the fracture process and crack propagation in concrete. Concrete is a heterogeneous material that consists of coarse aggregate, cement mortar and air voids distributed in the cement paste. Numerical modeling of concrete comprises a two-scale model, using mesoscale and macroscale numerical models. The effectiveness and validity of the Meso-Scale Approach (MSA) in modeling of the reinforced concrete beams w

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Publication Date
Sat May 16 2026
Journal Name
Journal Of Physical Education
The Effect of Using Mental Maps On Cognitive Achievement In Rhythmic Gymnastics
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Publication Date
Mon Jun 19 2023
Journal Name
Journal Of Engineering
Removal of Water Turbidity by using Aluminum Filings as a Filter Media
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The ability of using aluminum filings which is locally solid waste was tested as a mono media in gravity rapid filter. The present study was conducted to evaluate the effect of variation of influent water turbidity (10, 20and 30 NTU); flow rate(30, 40, and 60 l/hr) and bed height (30and60)cm on the performance of aluminum filings filter media for 5 hours run time and compare it with the conventional sand filter. The results indicated that aluminum filings filter showed better performance than sand filter in the removal of turbidity and in the reduction of head loss. Results showed that the statistical model developed by the multiple linear regression was proved to be
valid, and it could be used to predict head loss in aluminum filings

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Publication Date
Thu Mar 06 2025
Journal Name
Aip Conference Proceedings
Solving 5th order nonlinear 4D-PDEs using efficient design of neural network
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Publication Date
Tue Jan 01 2013
Journal Name
Iraqi Journal Of Physics
Describing the Wavefront Aberrations of the Hexagonal Aperture Using Modified Zernike Polynomials
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n Segmented Optical Telescope (NGST) with hexagonal segment of spherical primary mirror can provide a 3 arc minutes field of view. Extremely Large Telescopes (ELT) in the 100m dimension would have such unprecedented scientific effectiveness that their construction would constitute a milestone comparable to that of the invention of the telescope itself and provide a truly revolutionary insight into the universe. The scientific case and the conceptual feasibility of giant filled aperture telescopes was our interested. Investigating the requirements of these imply for possible technical options in the case of a 100m telescope. For this telescope the considerable interest is the correction of the optical aberrations for the coming wavefront, th

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