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Study of the Interaction Between Reduced Graphene Oxide and NO<sub>2</sub>Gas Molecules via Density Functional Theory (DFT)
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Electronic properties such as density of state, energy gap, HOMO (the highest occupied molecular orbital) level, LUMO (the lowest unoccupied molecular orbital) level and density of bonds, as well as spectroscopic properties like infrared (IR), Raman scattering, force constant, and reduced masses for coronene C24, reduced graphene oxide (rGO) C24O5and interaction between C24O5and NO2gas molecules were investigated. Density functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09 W software program was used to do these calculations. Gaussian view 05 was employed as a supplementary software to investigate the geometrical structure of C24, C24O5and the interaction of C24O5with NO2gas molecule. It shows the energy gap of coronene C243.5 eV because the effect of quantum confinement and the Coulomb interaction geometry greatly influence the quasi-particle band gap and C24Oxwhere x = 1–7 was from 0.89 eV to 1.6862 eV a function of number of oxygen atoms and compared with the experiment value of graphene oxide which was between 1 eV and 2.2 eV. The spectroscopic properties were compared with the experiment value of graphene, graphene oxide and NO2longitudinal optical (LO) modes of 1 585, 1 582 and 1 600 cm−1, respectively. The transition state of the interaction of rGO with nitrogen dioxide and Gibbs energy, enthalpy, activation entropy and reaction at various temperatures between 25°C and 100°C were calculated. The activation energy of C24O5with nitrogen dioxide decreases with increasing temperature.

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Publication Date
Mon Sep 11 2017
Journal Name
Journal Of Molecular Cell Biology
Sustained activation of P2X7 induces MMP-2-evoked cleavage and functional purinoceptor inhibition
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Publication Date
Fri May 01 2015
Journal Name
Ieee Transactions On Microwave Theory And Techniques
On the Design of Gyroelectric Resonators and Circulators Using a Magnetically Biased 2-D Electron Gas (2-DEG)
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Publication Date
Sat Jul 01 2023
Journal Name
Indones. J. Ch Em
Synthesis, DFT Calculations, DNA Interaction, and Antimicrobial Studies of Some Mixed Ligand Complexes of Oxalic Acid and Schiff Base Trimethoprim with Various Metal Ions
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Mixed ligand metal complexes are synthesized from oxalic acid with Schiff base, and the Schiff base was obtained from trimethoprim and acetylacetone. The synthesized complexes were of the type [M(L1)(L2)], where the metal, M, is Ni(II), Cu(II), Cr(III), and Zn(II), L1 corresponds to the trimethoprim ((Z)-4-((4-amino-5-(3,4,5- trimethoxybenzyl)pyrimidine-2-yl)imino)pentane-2-one) as the first ligand and L2 represent the oxalate anion (𝐶􀬶𝑂􀬶 􀬶􀬿) as a second ligand. Characterization of the prepared compounds was performed by elemental analysis, molar conductivity, magnetic measurements, 1H-NMR, 13C-NMR, FT-IR, and Ultraviolet-visible (UV-Vis) spectral studies. The recorded infrared data is reinforced with density functional th

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Publication Date
Mon Aug 29 2022
Journal Name
Indonesian Journal Of Chemistry
Synthesis, DFT Calculations, DNA Interaction, and Antimicrobial Studies of Some Mixed Ligand Complexes of Oxalic Acid and Schiff Base Trimethoprim with Various Metal Ions
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Mixed ligand metal complexes are synthesized from oxalic acid with Schiff base, and the Schiff base was obtained from trimethoprim and acetylacetone. The synthesized complexes were of the type [M(L1)(L2)], where the metal, M, is Ni(II), Cu(II), Cr(III), and Zn(II), L1 corresponds to the trimethoprim ((Z)-4-((4-amino-5-(3,4,5-trimethoxybenzyl)pyrimidine-2-yl)imino)pentane-2-one) as the first ligand and L2 represent the oxalate anion ( ) as a second ligand. Characterization of the prepared compounds was performed by elemental analysis, molar conductivity, magnetic measurements, 1H-NMR, 13C-NMR, FT-IR, and Ultraviolet-visible (UV-Vis) spectral studies. The recorded infrared data is reinforced with density functional theory (DFT) calcul

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Publication Date
Sun Mar 06 2016
Journal Name
Baghdad Science Journal
Addition of Some Primary and Secondary Amines to Graphene Oxide, and Studying Their Effect on Increasing its Electrical Properties
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Previously many properties of graphene oxide in the field of medicine, biological environment and in the field of energy have been studied. This diversity in properties is due to the possibility of modification on the composition of this Nano compound, where the Graphene oxide is capable of more modification via addition other functional groups on its surface or at the edges of the sheet. The reason for this modification possibility is that the Sp3 hybridization (tetrahedral structure) of the carbon atoms in graphene oxide, and it contains many oxygenic functional groups that are able to reac with other groups. In this research the effect of addition of some amine compounds on electrical properties of graphene oxide has been studied by the

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Publication Date
Wed May 29 2019
Journal Name
Indian Journal Of Physics
Effect of lasing energy on the structure and optical and gas sensing properties of chromium oxide thin films
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Publication Date
Tue Jan 08 2019
Journal Name
Iraqi Journal Of Physics
Enhancement of vanadium oxide doped Eu+3 for gas sensor application
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Thin films of vanadium oxide nanoparticles doped with different concentrations of europium oxide (2, 4, 6, and 8) wt % are deposited on glass and Si substrates with orientation (111) utilizing by pulsed laser deposition technique using Nd:YAG laser that has a wavelength of 1064 nm, average frequency of 6 Hz and pulse duration of 10 ns. The films were annealed in air at 300 °C for two hours, then the structural, morphological and optical properties are characterized using x-ray diffraction (XRD), Field emission scanning electron microscopy (FESEM) and UV-Vis spectroscopy respectively. The X-ray diffraction results of V2O5:Eu2O3 exhibit that the film has apolycrystalline monoclinic V2O5 and triclinic V4O7 phases. The FESEM image shows a h

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Publication Date
Fri Jan 26 2024
Journal Name
Iraqi Journal Of Science
Effect of Argon Gas on the Structure and Optical Properties of Nano Titanium Oxide Prepared by PLD
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In this research the effect of laser energy by using argon gas on the some physical properties of semiconductor film of TiO2, was studied used Q-Switch Nd:YAG laser in different energies (600-1000) mJ with temperature 100 0C for glass substrate under vacuum nearly 10-3 - - , and by AFM test the roughness of films increased when the energy of laser increased too. The values of roughness between (6.77-13) nm, therefore the thicknesses increased to change from (34.88 - 165.48) nm, so the absorption of film increased because of the thickness of the film increased and we can get the optical energy gap between (3.6-3.9) eV.

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Publication Date
Wed Feb 22 2023
Journal Name
Iraqi Journal Of Science
The Adsorption of Some Trace Heavy Metals from Aqueous Solution Using Non Living Biomass of Sub Merged Aquatic Plant Ceratophyllum demersum
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Heavy metals contamination in aquatic ecosystems is considered one of the most important threats of aquatic life. Submerge aquatic plants Ceratophyllum demersum in its non living form used for the removal of trace elements. This article studied the ability of the fine powder of C.demersum for the removal of some heavy metals (HM) like copper, cadmium, lead and chrome from aqueous solution with in variable experimental factors. The study occupy two treatments the first included different hydrogen ions pH within a range of 4, 5,6and 8 with a constant HM concentration (1000 ppm).While the second treatment represented by using variable HM concentrations within a range of (250,500,750and 1000 ppm) with a constant pH=7.In both treatments the a

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Publication Date
Wed Apr 10 2019
Journal Name
Journal Of Legal Sciences
Constitutional conformity between the provisions of the Income Tax Law No. 113 of 1982, amended and the constitutional principles and rights
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     The idea of ​​congruence with constitutionality is based on the extent to which the minimum laws comply with the supreme constitution, because the latter contains constitutional principles and rules that have been established in the legal conscience of the nation and gained the satisfaction of the people.

    Based on the foregoing, ordinary laws derive their force and legitimate legitimacy from the extent of their commitment to the provisions of the Constitution and any violation must be amended the law contrary to the constitutional principles by canceling or abstain from application according to the regulatory system in force

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