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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
Tue Jun 15 2021
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Comparative Study of Liver Function and Rh Blood Group between both Physiological and Pathological Neonatal Jaundice
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Abstract

Backgrounds: Jaundice occurs in most newborn due to increased bilirubin concentration. Jaundice is observed during the first week after birth in approximately 60% of term neonates. A high level of bilirubin is neurotoxic and may cause neonatal kernicterus, auditory neuropathy or death.

Objectives: to compare the Rh group compatibility, serum bilirubin (total and direct), serum albumin and several liver enzymes between physiological and pathological neonatal jaundice

Materials and Methods: A cross sectional study for one hundred neonates with jaundice divided into group 1: 50 newborns with physiological jaundice, Group 2: 50 newborns with

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Publication Date
Fri Feb 01 2019
Journal Name
Journal Of The College Of Education For Women
The Arabic Grammar between Originality and Sufficiency
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The Arabic Grammar between Originality and Sufficiency

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Publication Date
Thu Mar 27 2025
Journal Name
The Negative Relationship Between Earthworms And Pesticides
The Negative Relationship between Earthworms and Pesticides
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Degradation of soil quality is an inevitable consequence of modifications to the characteristics of the soil that contribute to a decrease in ecosystem services. Numerous stressors, including chemical, biological, and physical ones, as well as those originating from both natural and artificial sources. The most prevalent kind of soil contamination that contaminates soil biota is agrochemicals. Soil is the most common place for xenobiotic dumping, which makes it the most probable source of other natural resources' pollution, such as surface and ground waters, based on the results of several studies. The danger to the environment posed by polluted soils is influenced by a variety of biological and physicochemical mechanisms that regulate the

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Publication Date
Thu Mar 27 2025
Journal Name
South Asian Research Journal Of Biology And Applied Biosciences
The Negative Relationship between Earthworms and Pesticides
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Degradation of soil quality is an inevitable consequence of modifications to the characteristics of the soil that contribute to a decrease in ecosystem services. Numerous stressors, including chemical, biological, and physical ones, as well as those originating from both natural and artificial sources. The most prevalent kind of soil contamination that contaminates soil biota is agrochemicals. Soil is the most common place for xenobiotic dumping, which makes it the most probable source of other natural resources' pollution, such as surface and ground waters, based on the results of several studies. The danger to the environment posed by polluted soils is influenced by a variety of biological and physicochemical mechanisms that regul

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Publication Date
Wed Mar 30 2022
Journal Name
College Of Islamic Sciences
Semantic differences between the Quran and abnormal
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This research Find semantic relations between the Holy Quran and readings anomalous in particular, does not mention the readings anomalies are all but signed the examples of them where he found a marked contrast between them and what is known in the Holy Quran, and the intervention of research in the words of the commentators and between their views and stated what is unacceptable and what before, nor Luck meaning significantly different in some readings, leading to different Islamic ruling as well, also found that of the readings made clear what is meant by the blessed verse in the Holy Quran and signed to be even if it was abnormal.

 

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Publication Date
Sun Feb 03 2019
Journal Name
Journal Of The College Of Education For Women
Cleopatra between the western and Arabic literature
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0

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Publication Date
Sat Feb 09 2019
Journal Name
Journal Of The College Of Education For Women
The Moslem women between west and Islam
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The Moslem women between west and Islam ,This study deals with Muslim women
from the west Pont of view in the oriental studies or the western media and how it was
exposed to ill-treatment or evil-eyed by the west due to misunderstanding or it was done on
purpose that they didn’t comprehend how the women deals with Islam ,so this western view
assured that Islam had disparaged the women's position and hindered her freedom, aiming at
stabbing Islam and dislocate the Islamic tissue which is formed from man and women.
This study has established with evidences the distance of this western view from reality
Islam in fact raised and lifted women's position while the western women was living on
the margin of life, robbed

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Publication Date
Thu Oct 01 2026
Journal Name
Bioorganic Chemistry
Design, synthesis, DFT, molecular docking, POM analysis and anticancer for prostate cancer cells of new sulfonamide carrying drugs
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A series of imidazole [1,2-a] pyridine sulfonamide derivatives was designed and synthesized starting from 2-aminopyridine. In first step, 2-amino pyridine was reacted with 4-bromo phenacyl bromide in the presence of MgO leading to the afford the corresponding imidazole [1,2-a] pyridine scaffold (Panda et al., 2022 [1] ). This intermediate was subsequently subjected to chlorosulfonation using chlorosulfonic acid to afford imidazo [1,2-a] pyridine −3- sulfonyl chloride (Amer, 2009 [2] ). Thereafter, derivative (Amer, 2009 [2] ) was treated with a variety of drugs containing an amine group [4-amino-5-chloro-N-(2- (diethyl amino) ethyl) -2-methoxy benzamide, 4-amino -N-(pyridin-2-yl) benzene sulfonamide and 4-(amino methyl) cyclohexane −1-c

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Publication Date
Thu Jan 30 2020
Journal Name
Neuroquantology
HOMO-LUMO Energies and Geometrical Structures Effecton Corrosion Inhibition for Organic Compounds Predict by DFT and PM3 Methods
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A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolut

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Publication Date
Wed Jun 01 2022
Journal Name
International Journal Of Nanoscience
Zinc Oxide Nanoparticle Properties and Antimicrobial Activity
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In this study, zinc oxide was prepared by pulsed laser ablation method (PLAL), which is an easy-to-use and inexpensive physical method. The optical properties were studied using UV-Vis spectrometers, structure properties by (XRD) to calculate the crystalline size, and particle size determination by Field emission scanning electron microscopy (FE-SEM) and (EDS), transmission electron microscopy (TEM) assays and it was proved that they are within the ideal nanoscale for biological application. These ZnO NPs were employed on the inhibitory activity of different types of Gram-positive and Gram-negative bacteria, as well as on fungi, and it was noted their ability to penetrate the bacterial cell wall and inhibit its action.

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