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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
Sun Jul 01 2018
Journal Name
Comprehensive Psychiatry
Complexity analysis of spontaneous brain activity in mood disorders: A magnetoencephalography study of bipolar disorder and major depression
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Publication Date
Tue Mar 30 2021
Journal Name
Iraqi Journal Of Science
Electrochemical Polymerization and Biological Activity of 4-(Nicotinamido)-4-Oxo-2-Butenoic Acid as An Anticorrosion Coating on A 316L Stainless Steel Surface
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In this study, poly4-(nicotinamido)-4-oxo-2-butenoic acid (PNOE) was prepared by the electro polymerization of 4-(nicotinamido)-4-oxo-2-butenoic acid (NOE) monomer on a 316 stainless steel (St.St) which acts as an anticorrosion coating.  Fourier transforms infrared (FTIR), atomic force microscopy (AFM), scanning electron microscopy (SEM), and cyclic voltammetry were used to diagnose the structure and the properties of the prepared polymer layer. The corrosion behavior of the uncoated and coated 316  St.St were evaluated by using an electro chemical polarization technique in 0.2 M hydrochloric acid  solution as a corrosive medium at a temperature range of 293 to 323 K. Nano materials, such as nano ZnO and graphene were added in di

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Publication Date
Tue Jan 01 2019
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees19gr
Improve studies and calculations for the Bose-Einstein condensation D-D fusion reaction rate
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A theoretical study including the effects of the fusion characteristics parameters on the fundamental fusion rate for the BEC state in D-D fusion reaction is deal with varieties physical parameters such as the fuels density, fuel temperature and the astrophysics S-factor are processed to bring an approximately a comparable results to agree with the others previously studies.

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Publication Date
Fri May 01 2015
Journal Name
Journal Of Engineering
Cooling Load Calculations For Typical Iraqi Roof And Wall Constructions Using Ashrae's RTS Method
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The present work is an attempt to develop design data for an Iraqi roof and wall constructions using the latest ASHRAE Radiant Time Series (RTS) cooling load calculation method. The work involves calculation of cooling load theoretically by introducing the design data for Iraq, and verifies the results experimentally by field measurements. Technical specifications of Iraqi construction materials are used to derive the conduction time factors that needed in RTS method calculations. Special software published by Oklahoma state university is used to extract the conduction factors according to the technical specifications of Iraqi construction materials.  Good agreement between the average theoretical and measured cooli

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Publication Date
Sun Sep 07 2008
Journal Name
Baghdad Science Journal
The antiviral activity of the compound chalcone (4-ethoxy-2-hydroxy-4, 6-dimethoxy-chalcone) against rubella virus in vitro
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The studies on the antiviral compound chalcone in vitro in both tissue and organ culture systems against rubella virus glass that this compound relatively non toxic to the cell culture and organ culture of the concentration of 8 ug/ml or less, chalcone have significantly antiviral activity against rubella virus in tissue culture and organ culture. We find that a concentration of 0.03ug/ml or more inhibit the IOOTCID50 of rubella virus. The therapeutic index (TI) used in this study to evaluate the drug, the (TI) which is the ratio of the dose of drug which is just toxic (Maximum tolerated dose) to the dose which is just effective (Minimum effective dose). If this index is one or less it not possible to use the drug under the conditions outli

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Publication Date
Mon Oct 30 2023
Journal Name
Digest Journal Of Nanomaterials And Biostructures
Concentration effect on the vibrational and electronic properties of MgXZn7-XO7 wurtzoids nanostructure via DFT
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In the present work, the ternary compound MgxZn7-x O7Wurtzoid with variable Zn and Mg contents was analyzed using density functional theory with B3LYP 6-311G**basis set. The electronic and vibrational properties of MgxZn7-xO7 wurtzoids, were investigated, including energy gaps, bond lengths, spectral properties, such like infrared spectra and Raman. IR and Raman spectra were compared with experimental longitudinal optical modes frequency results. The theoretical results agree well with experiments and previous data. It has been found that the energy gap is increasing with the increased Mg concentration, and that the longitudinal optical position exposes a UV shift movement with an increase in the concentration.

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Publication Date
Sun Jan 01 2023
Journal Name
Inorganic Chemistry Communications
Detection of nitrotyrosine (Alzheimer's agent) by B24N24 nano cluster: A comparative DFT and QTAIM insight
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A nano-sensor for nitrotyrosine (NT) molecule was found by studying the interactions of NT molecule with new B24N24 nanocages. It was calculated using density functionals in this case. The predicted adsorption mechanisms included physical and chemical adsorption with the adsorption energy of −2.76 to −4.60 and −11.28 to −15.65 kcal mol−1, respectively. The findings show that an NT molecule greatly increases the electrical conductivity of a nanocage by creating electronic noise. Moreover, NT adsorption in the most stable complexes significantly affects the Fermi level and the work function. This means the B24N24 nanocage can detect NT as a Φ–type sensor. The recovery time was determined to be 0.3 s. The sensitivity of pure BN na

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Publication Date
Sat Jan 01 2022
Journal Name
The 2nd Universitas Lampung International Conference On Science, Technology, And Environment (ulicoste) 2021
Investigation of the vibrational spectral and electronic properties for ZnxBe7-xO7 wurtzoid via DFT approximation
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Publication Date
Tue Aug 01 2017
Journal Name
Veterinary World
Therapeutic uses of epicatechin in diabetes and cancer
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Publication Date
Mon Nov 21 2022
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn: 2789-3219 )
Nanotechnology at the Molecular Level
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Materials with external dimensions of one or more nanometers are referred to as nanomaterials. These structures result from a number of manufacturing processes. They are used in many industries, including pharmaceuticals, which is the most significant one. Numerous variables, including size, shape, surface morphology, crystallinity, solubility, etc., affect physical properties. While new physical and chemical processes are being created constantly, the biological method is the ideal strategy for synthesizing nanoparticles since it is straightforward, safe, and economical. Different kinds of nanoparticles can be metabolically synthesized by a wide variety of biological sources, including plants, bacteria, fungi, and yeast. There are

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