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bsj-2760
Density functional theory study of molecular structure, Electronic properties, UV–Vis spectra on coumarin102.
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The various properties of the ground and excited electronic states of coumarins 102 using density functional theory (DFT) and time-dependent density functional theory (TDDFT) was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian 09 W program. Spectral characteristics of coumarin102 have been probed into by methods of experimental UV-visible, and quantum chemistry. The UV spectrum was measured in methanol. The optimized structures, total energies, electronic states (HOMO- LUMO), energy gap, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophilictity, and dipole moment were measured. We find good agreement between experimental data of UV spectrum and TDDFT excitationenergies.

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Publication Date
Sat Jan 25 2020
Journal Name
International Journal Of Research In Pharmaceutical Sciences
Determination of the Dissociation Constants of Metformin from a Second Derivative UV Spectrum
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An environmentally begnin second derivative spectrometric approach was developed for the estimation of the dissociation constants pKa(s) of metformin, a common anti-diabetic drug.  The ultraviolet spectra of the aqueous solution of metformin were measured at different acidities, then the second derivative of each spectrum was graphed. The overlaid second derivative graphs exhibited two isobestic points at 225.5 nm and 244 nm pointing out to the presence of two dissociation constants for metformin pKa1 and pKa2, respectively. The method was validated by evaluating the reproducibility of the acquired results by comparing the estimated values of the dissociation constants of two different strategies that show excellent matching. As we

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Publication Date
Sun Jun 02 2019
Journal Name
Baghdad Science Journal
On Skew Left n-Derivations with Lie Ideal Structure
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In this paper the centralizing and commuting concerning skew left -derivations and skew left -derivations associated with antiautomorphism on prime and semiprime rings were studied and  the commutativity of Lie ideal under certain conditions were proved.

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Publication Date
Fri Jan 11 2019
Journal Name
Iraqi Journal Of Physics
Nuclear structure study of 20Ne, 24Mg, 28Si and 32S nuclei using Skyrme-Hartree-Fock method
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The Skyrme–Hartree–Fock (SHF) method with the Skyrme
parameters; SKxtb, SGII, SKO, SKxs15, SKxs20 and SKxs25 have
been used to investigate the ground state properties of some 2s-1d
shell nuclei with Z=N (namely; 20Ne, 24Mg, 28Si and 32S) such as, the
charge, proton and matter densities, the corresponding root mean
square (rms) radii, neutron skin thickness, elastic electron scattering
form factors and the binding energy per nucleon. The calculated
results have been discussed and compared with the available
experimental data.

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Publication Date
Fri Nov 29 2019
Journal Name
Iraqi Journal Of Physics
Study of Charge Density Distributions and Elastic Electron Scattering Cross Sections for some Stable Nuclei
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paper

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Publication Date
Thu Aug 31 2023
Journal Name
Journal Of Molecular Modeling
Ab initio study of structural, mechanical and electronic properties of 3d transitional metal carbide in cubic rocksalt (rs), zincblende (zb), and cesium chloride (cc) structures by using LDA and GGA Approximation
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This study rigorously investigates three 3d transition metal carbide (TMC) structures via LDA and GGA approximations. It examines cohesive energy (Ecoh), Vickers hardness (Hv), mechanical stability, and electronic properties. Notably, most 3d TMCs exhibit higher cohesive energy than nitrides, and rs-TiC demonstrates a Vickers hardness of 25.66 GPa, outperforming its nitride counterpart. The study employs theoretical calculations to expedite research, revealing mechanical stability in CrC and MnC (GGA) and CrC (LDA in cc structure), while all 3d TMCs in rs and seven in zb structures show stability. Charge transfer and bonding analysis reveal enhanced covalency along the series, influenced by the interplay between p orbitals of carbon and d o

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Publication Date
Sat Jan 05 2019
Journal Name
Iraqi Journal Of Physics
Study of nuclear structure for carbon isotopes using local scale transformation technique in shell model
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This work is devoted to study the properties of the ground states such as the root-mean square ( ) proton, charge, neutron and matter radii, nuclear density distributions and elastic electron scattering charge form factors for Carbon Isotopes (9C, 12C, 13C, 15C, 16C, 17C, 19C and 22C). The calculations are based on two approaches; the first is by applying the transformed harmonic-oscillator (THO) wavefunctions in local scale transformation (LST) to all nuclear subshells for only 9C, 12C, 13C and 22C. In the second approach, the 9C, 15C, 16C, 17C and 19C isotopes are studied by dividing the whole nuclear system into two parts; the first is the compact core part and the second is the halo part. The core and halo parts are studied using the

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Publication Date
Sat Jan 01 2022
Journal Name
Journal Of The Asabe
Effects of Pressure and Moisture Content on Bulk Density of Triticale Grain under Compaction
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Highlights

Compaction of triticale grain with three moisture contents (8%, 12%, and 16% wet basis) was measured at five applied pressures (0, 7, 14, 34, and 55 kPa).

Bulk density increased with increasing pressure for all moisture contents and was significantly (p < 0.0001) dependent on both moisture content and applied pressure.

A Verhulst logistic equation was found to model the changes in bulk density of triticale grain with R2 of 0.986.

The model showed similar beha

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Publication Date
Sun Mar 29 2020
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Photocatalytic Degradation of Reactive Yellow Dye in Wastewater using H2O2/TiO2/UV Technique
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In the present study, advanced oxidation treatment, the TiO2 /UV/H2O2  process was applied to decolorisation of the reactive yellow dyes in aqueous solution. The UV radiation was carried out with a 6 W low-pressure mercury lamp. The rate of color removal was studied by measuring the absorbency at a characteristic wavelength. The effects of H2O2 dosage, dye initial concentration and pH on decolorisation kinetics in the batch photoreactor were investigated. The highest decolorisation rates were observed (98.8) at pH range between 3 and 7. The optimal levels of H2O2 needed for the process were examined. It appears that high levels of H2O2 could reduce decolori

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Publication Date
Fri Jul 11 2025
Journal Name
Scientific Reports
Molecular docking study and pharmacokinetic insights of rifampicin in pure and capsule dosage forms
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To detect the amount of rifampicin in bulk and medicinal dosage formulations, an accurate and costeffective UV spectrophotometric technique has been developed using the area under the peak to estimate the presence of rifampicin. This range of wavelengths (300–356 nm) was chosen. The method showed linearity in the 2–22 μg/mL range, with R2 being2 0.9996. The developed method’s linearity, detection limit, quantification limit, precision, repeatability, and accuracy were all statistically and experimentally validated. The suggested methodology can be used for routine quality control analysis of rifampicin in pure form and in capsule dosage form, as demonstrated by the satisfactory recovery percentage results. This study explores the str

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Publication Date
Fri Mar 15 2024
Journal Name
Iraqi Statisticians Journal
Estimate a nonparametric copula density function based on probit and wavelet transforms
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This study employs wavelet transforms to address the issue of boundary effects. Additionally, it utilizes probit transform techniques, which are based on probit functions, to estimate the copula density function. This estimation is dependent on the empirical distribution function of the variables. The density is estimated within a transformed domain. Recent research indicates that the early implementations of this strategy may have been more efficient. Nevertheless, in this work, we implemented two novel methodologies utilizing probit transform and wavelet transform. We then proceeded to evaluate and contrast these methodologies using three specific criteria: root mean square error (RMSE), Akaike information criterion (AIC), and log

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