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Stability, electronic and vibrational properties of GaAlN wurtzoid molecules and nanocrystals: A DFT study
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Publication Date
Fri Mar 31 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Formulation, Stability and Bioequivalency Study of Prepared Salbutamol Sulphate Nebules.
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Salbutamol sulphate nebules is considered as the most rapid effective route of
administration for treatment of acute attacks of asthma .
This study was carried out to formulate a stable formula of salbutamol nebules
containing 0.1% (2.5mg / 2.5ml) of the active ingredient in a buffered solution .
Stability study in different buffers at pH 3 showed that the longest shelf life was
equal to 3.5 years for formula F .In addition the bioequivalency of this formula
incomparison to ventolin® nebules was measured and it was equal to (± 5.2) %.
Also it was found that there was no significant difference between the formula
and ventolin® nebules regarding their pharmacokinetic parameters which include
elimination

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Publication Date
Thu Jan 30 2020
Journal Name
Neuroquantology
Electronic Transfers and (NLO) Properties Predicted by AB Initio Methods with Prove Experimentally
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Hartree-Fock (HF) method relies in the calculations of nonlinear optical properties (NLO) for benzoic acid molecule. Also, another theoretical study is conducted by using the TD-DFT Density Functional Theory through B3LYP/High Base Set 6-311++G (2d,2p) on Gaussian program09. Moreover, an experimental study has been done to obtain the electrons spectrum for benzoic acid with and without ethanol. While the experimental study is done by using UV/VIS. spectrophotometer. Energy gap values of electronic transition between HOMO and LUMO is obtained from theoretical and experimental results. Consequently, the theoretical result for determining the energy gap calculated from EHOMO-LUMO wasvery close to the results of UV / VIS. spectrum. A theoretica

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Publication Date
Mon Jul 01 2024
Journal Name
Journal Of The Faculty Of Medicine Baghdad
Study of Adhesion Molecules in Diabetes Mellitus Type2 Iraqi Patients with Dyslipidemia
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Background: Cell adhesion molecules are protein entities that are located on the cell surface. The vascular cell adhesion molecule-1 (VCAM-1) and intercellular adhesion molecule-1 (ICAM-1) expression is related to type 2 diabetes mellitus (T2DM) with dyslipidemia. Objectives: To determine the levels of VCAM-1 and ICAM-1 in T2DM patients with dyslipidemia and to explore the relationship between VCAM-1 and ICAM-1 and the development of dyslipidemia in T2DM patients. Patients and methods: The study included 150 individuals with an age range of (35-55) years. Patients with diabetes for more than 5 years were excluded. Fifty healthy individuals constituted Group 1 (G1), fifty patients with T2DM constituted Group 2 (G2), and fifty T2DM p

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Publication Date
Wed Mar 01 2023
Journal Name
Journal Of Ovonic Research
Effect of reduced graphene oxide hybridization on ZnO nanoparticles sensitivity to NO2 gas: A DFT study
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In the present work, a density functional theory (DFT) calculation to simulate reduced graphene oxide (rGO) hybrid with zinc oxide (ZnO) nanoparticle's sensitivity to NO2 gas is performed. In comparison with the experiment, DFT calculations give acceptable results to available bond lengths, lattice parameters, X-ray photoelectron spectroscopy (XPS), energy gaps, Gibbs free energy, enthalpy, entropy, etc. to ZnO, rGO, and ZnO/rGO hybrid. ZnO and rGO show n-type and p-type semiconductor behavior, respectively. The formed p-n heterojunction between rGO and ZnO is of the staggering gap type. Results show that rGO increases the sensitivity of ZnO to NO2 gas as they form a hybrid. ZnO/rGO hybrid has a higher number of vacancies that can b

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Comparing Study of The Stability and spectral properties vibrations for some Tellurium (IV) compounds containing cycloctadienyl group by Quantum Mechanical Calculations
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Density Functional Theory (DFT) with B3LYP hybrid exchange-correlation functional and 3-21G basis set and semi-empirical methods (PM3) were used to calculate the energies (total energy, binding energy (Eb), molecular orbital energy (EHOMO-ELUMO), heat of formation (?Hf)) and vibrational spectra for some Tellurium (IV) compounds containing cycloctadienyl group which can use as ligands with some transition metals or essential metals of periodic table at optimized geometrical structures.

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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
Fri Sep 01 2023
Journal Name
Migration Letters
Organizational Machiavellianism and Its Impact on Employees’ Passion: A Field Study on a Sample of Electronic Payment Companies in Iraq
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Publication Date
Mon Apr 04 2022
Journal Name
Communications In Mathematical Biology And Neuroscience
Stability and bifurcation of a prey-predator system incorporating fear and refuge
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It is proposed and studied a prey-predator system with a Holling type II functional response that merges predation fear with a predator-dependent prey's refuge. Understanding the impact of fear and refuge on the system's dynamic behavior is one of the objectives. All conceivable steady-states are investigated for their stability. The persistence condition of the system has been established. Local bifurcation analysis is performed in the Sotomayor sense. Extensive numerical simulation with varied parameters was used to explore the system's global dynamics. A limit cycle and a point attractor are the two types of attractors in the system. It's also interesting to note that the system exhibits bi-stability between these 2 types of attractors.

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Publication Date
Sun Nov 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Theoretical and experimental studies for different compounds to calculate: electronic transfer, energy gap and NLO properties
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This work involves theoretical and experimental studies for seven compounds to calculate the electrons spectrum and NLO properties. The theoretical study is done by employing the Time Depending Density Functional Theory TD-DFT and B3LYP/high basis set 6-311++G (2d,2p), using Gaussian program 09. Experimental study by UV/VIS spectrophotometer device to prove the theoretical study. Theoretical and experimental results were applicable in spectrum and energy gap values, in addition to convergence theoretically the energy gap results from ΔEHOMO-LUMO and UV/VIS. spectrum. Consider the theoretical method very appropriate to compounds that absorb in vacuum UV.

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Publication Date
Mon Mar 11 2019
Journal Name
Baghdad Science Journal
Results on a Pre-T_2 Space and Pre-Stability
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This paper contains an equivalent statements of a pre-  space, where  are considered subsets of with the product topology. An equivalence relation between the preclosed set  and a pre-  space, and a relation between a pre-  space and the preclosed set  with some conditions on a function  are found. In addition, we have proved that the graph  of  is preclosed in if  is a pre-  space, where the equivalence relation  on  is open.

     On the other hand, we introduce the definition of a pre-stable ( pre-stable) set by depending on the concept of a pre-neighborhood, where we get that every stable set is pre-stable. Moreover, we obtain that

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