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Study the Effect of Oxygen on Coronene Electronic and Spectroscopic Properties via the Density Functional Theory (DFT)
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    The electronic properties (such as energy gap HOMO levels. LUMO levels, density of state and density of bonds in addition to spectroscopic properties like IR spectra, Raman spectra, force constant and reduced masses as a function of frequency) of coronene C24 and reduced graphene oxide C24OX , where x=1-5, were studied.. The  methodology employed was  Density Functional Theory (DFT) with Hybrid function B3LYP and 6-311G** basis sets. The energy gap was calculated for C24 to be 3.5 eV and for C24Ox was from 0.89 to 1.6862 eV  for x=1-5 ,respectively.   These energy gaps values are comparable to the measured gap of Graphene (1-2.2 eV). The spectroscopic properties were  compared with experimental measurements, specifically the longitudinal optical modes which agreed well.

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Publication Date
Mon Sep 01 2025
Journal Name
Materials Today Chemistry
Corrigendum to ‘Revisiting the role of [BMIm]Cl ionic liquid in carboxymethyl cellulose-based polymer electrolytes: Insights from experimental and density functional theory modeling’ [Mater. Today Chem., 47 (2025), 102821]
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Lithium-based rechargeable batteries (LbRBs) are essential for applications in vehicles, wearable electronics, and large-scale energy storage due to their high energy density. However, safety concerns associated with flammable organic electrolytes hinder further development. Advancing Li-ion battery technology requires improved conductivity, energy density, and safety, particularly in the development of all-solid-state lithium-ion batteries (ASSLiBs). This work explores carboxymethyl cellulose (CMC)-based solid polymer electrolytes (SPEs) as sustainable alternatives for lithium-ion batteries. The synergistic effects of 1-butyl-3-methyl imidazolium chloride ([BMIm]Cl) ionic liquid, as a plasticizer, and lithium acetate (LiCH3COO) enhance the

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Publication Date
Tue Oct 01 2019
Journal Name
Ceramics International
A first-principles study of the electronic, structural, and optical properties of CrN and Mo:CrN clusters
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Publication Date
Fri Mar 01 2019
Journal Name
Al-khwarizmi Engineering Journal
Effect of Grain and Calcinations Kaolin Additives on Some Mechanical and Physical properties on Low Density Polyethylene Composites
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In this work, a composite material was prepared from Low-density polyethylene (LDPE) with different weight percent of grain and calcinations kaolin at temperature of (850oC) using single screw extruder and a mixing machine operated at a temperature between (190-200oC). Some of mechanical and physical properties such as tensile strength, tensile strength at break, Young modulus, and elongation at break, shore hardness and water absorption were determined at different weight fraction of filler (0, 2, 7, 10 and 15%). It was found that the addition of filler increases the modulus of elasticity, elongation at break, shore hardness and impact strength; on other hand, it decreases the tensile strength and tensile strength

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
The formation, structure, and electronic properties of Lansoprazol drug and cucurbit [7]urils complex (Theoretical Study)
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The current study deals with host-guest complex formation between cucurbit [7] urils as host and lansoprazole as guesti using PM3 (semi empirical molecules orbital calculations) also DFT calculations. In this complex, the formation of hydrogen bonding may be occurred through portal oxygen atoms(O2) of cucurbit [7] urils and amine groups (NH 2 )of the drug. The energies of HOMO and LUMO orbital’s have been computed for the host guest complex and its components. The result of the stabilization energy explained a complex formation.

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Publication Date
Sun Sep 07 2008
Journal Name
Baghdad Science Journal
Measurements of The Spectroscopic Properties of Hydrogen Iodide Molecules
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A calculation have been carried out for determination some of the spectroscopic properties of Hydrogen Iodide HI molecules such as, the intensity of the absorption spectrum as a function of the variation of the temperature ranging from 10 to 1000 K. This study shows that the populations and hence intensity of the molecule increased as the temperature increased. Another determination of the maximum rotational quantum number Jmax of N2 , CO , BrF AgCl and HI molecules has been carried out.

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Publication Date
Sat Jul 01 2017
Journal Name
Energy Procedia
The effect of sunlight on medium density polyethylene Water pipes
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Publication Date
Sat Feb 01 2020
Journal Name
Energy Reports
Study of photoemission and electronic properties of dye-sensitized solar cells
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We have investigated the photoemission and electronic properties at the PTCDI molecules interface on TiO2 and ZnO semiconductor by means of charge transition. A simple donor acceptor scenario used to calculate the rate for electron transfer of delocalized electronics in a non-degenerately TiO2 and ZnO electrodes to redox localized acceptors in an electrolytic. The dependent of electronic transition rate on the potential at contact of PTCDI with TiO2 and ZnO semiconductors, it has been discussion using TiO2 and ZnO electrodes in aqueous solutions. The charge transfer rate is determining by the overlapping electronic coupling to the TiO2 and ZnO electrodes, the transition energy, potential and polarity media within the theoretical scenario of

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Publication Date
Tue Jan 08 2019
Journal Name
Iraqi Journal Of Physics
The effect of current density on the structures and photoluminescence of n-type porous silicon
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Porous silicon (PS) layers were formed on n-type silicon (Si) wafers using Photo- electrochemical Etching technique (PEC) was used to produce porous silicon for n-type with orientation of (111). The effects of current density were investigated at: (10, 20, 30, 40, and50) mA/cm2 with etching time: 10min. X-ray diffraction studies showed distinct variations between the fresh silicon surface and the synthesized porous silicon. The maximum crystal size of Porous Silicon is (33.9nm) and minimum is (2.6nm) The Atomic force microscopy (AFM) analysis and Field Emission Scanning Electron Microscope (FESEM) were used to study the morphology of porous silicon layer. AFM results showed that root mean square (RMS) of roughness and the grain size of p

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Publication Date
Tue Sep 01 2009
Journal Name
Al-khwarizmi Engineering Journal
Study Effect of Dezincification on the Fatigue Properties of Brass Alloy
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This research includes a study of dezincification by corrosion from brass alloys in three types of media, which are acidic solution, basic and slat solution in different percentages. The study show the higher dezincification occurs in basic solution which decrease the fatigue properties where the fatigue properties are inversely proportional with dezincification.

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Publication Date
Fri Jan 01 2021
Journal Name
Aip Conference Proceedings
Comparison effect of violet and red laser irradiation on the structural properties of mawsonite Cu6Fe2SnS8 [CFTS] thin films deposited via (SCSPT)
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