Yazar "Mohammed, Bast Ahmed" seçeneğine göre listele

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    Exploring the Influence of Various Solvents on the Structural, Optical, and Spectroscopic Properties of MgO
    (TUBITAK, 2024) Mohammed, Bast Ahmed; Kareem, Rebaz Obaid; Bulut, Niyazi; Demirci, Tuna; Elibol, Erdem; Ercan, Filiz; Kaygili, Omer
    Magnesium oxide (MgO) samples were manufactured at different temperatures using various solvents of water and ethanol. MgO structure was also modeled and its vibration modes were calculated. The kind of solvent as-used in the synthesis and calcination temperature caused changes in the lattice parameter, crystallinity, and crystallite size. The crystallite size increased with increasing production temperature for both series of the MgO. The morphology and bandgap energy were also affected significantly by the solvent and calcination temperature. © 2024, TUBITAK. All rights reserved.
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    Investigation of the effects of glycerol addition as a catalyst on the morphology and structural properties of Gd/Er co-doped hydroxyapatite
    (Niyazi BULUT, 2024) Mohammed, Bast Ahmed; Ateş, Tankut; Mahmood, Bahroz Kareem; Kareem, Rebaz Obaıd; Keser, Serhat; Bulut, Niyazi; Kaygılı, Omer
    [Abstract Not Available]
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    Spectroscopic Properties and Computational Studies of Phosphosilicate-Doped Compounds Including (F, Cl, Br)
    (Eurasian Science Society (ESS), 2024) Kareem, Rebaz Obaid; Mohammed, Bast Ahmed; Kebiroğlu, Mehmet Hanifi; Hamad, Othman Abdulrahman
    In this work, we added Cl, Br, and F atoms to the phosphate-silicate (PHS) molecule using the density functional theory (DFT) approach using a 6-31G basis set and the B3LYP level of theory. Numerous characteristics, including HOMO-LUMO, reduced density gradient (RDG), density of states (DOS), non-covalent interaction (NCI) theory, and molecular electrostatic potential (MEP) maps, were determined. The PHS molecule was found to have the higest softness (0.330 eV-1) and electronegativity (5.117 eV), along with a lower energy gap (3.029 eV). These features point to improved inhibitor efficiency, polarizability, and higher chemical activity. On the other hand, it also implies that compounds with pure PHS are less stable when analyzed through the lens of density functional theory, which results in a greater degree of chemical reactivity. © 2024, Eurasian Science Society (ESS). All rights reserved.
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    The effects of pH on the morphology and structural properties of Er/Yb co-doped hydroxyapatite
    (Niyazi BULUT, 2024) Mohammed, Bast Ahmed; Ateş, Tankut; Mahmood, Bahroz Kareem; Kareem, Rebaz Obaıd; Keser, Serhat; Bulut, Niyazi; Kaygılı, Omer
    [Abstract Not Available]
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    The electronic structure and physicochemical characteristics of chlorohydroquinone compounds using density functional theory and Hartree-Fock techniques
    (Bureau Scientific Publ, 2024) Mohammed, Bast Ahmed; Kareem, Rebaz Obaid; Hamad, Othman Abdulrahman; Kebiroglu, Hanifi
    In the present research, the computer program Gaussian 5.0.9W was used to perform all calculations and physicochemical characteristics of 2-chlorobenzene-1,4-diol, 2,5-dichlorobenzene-1,4-diol, and 2,3,5,6-tetrachlorobenzene-1,4-diol molecules. The novelty of the work lies in the application of quantum computing analysis, specifically employing density functional theory (DFT) and Hartree-Fock (HF) techniques with a variety of basis sets (3-21G, 6-31G and 6-311G) to study the structure and characteristics of title compounds. In the current investigation, the influence of an increasing concentration of Cl compound on the electronegativity, dipole moment, and ionization potential was investigated. The following quantum chemical properties were derived: E (HOMO) -E (LUMO) energy band gap (BG), energy ground state, ultraviolet (UV) spectroscopy, molecule electrostatic potential (MEP) on surfaces, density of states (DOS), reduced density gradient (RDG), nuclear magnetic resonance (NMR) including ground state energy E (B3LYP), thermodynamic parameters including thermal energy (E), entropy (S), molar heat capacity (Cv). Using a 6-31G basis set for DFT, the maximum amount of BG energy that can be transferred between HOMO and LUMO in a 2-chlorobenzene-1,4-diol molecule is 5.46 eV. Finally, based on our findings, the HF technique has a larger energy gap than the DFT approach. According to this, chlorohydroquinone compounds are less stable when using the DFT method, which suggests a higher degree of chemical reactivity.