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Structural, electronic and thermodynamic properties of bulk and surfaces of terbium dioxide (TbO<sub>2</sub>)
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This contribution reports a comprehensive investigation into the structural, electronic and thermal properties of bulk and surface terbium dioxide (TbO2); a material that enjoys wide spectra of catalytic and optical applications. Our calculated lattice dimension of 5.36 Å agrees well with the corresponding experimental value at 5.22 Å. Density of states configuration of the bulk structure exhibits a semiconducting nature. Thermo-mechanical properties of bulk TbO2 were obtained based on the quasi-harmonic approximation formalism. Heat capacities, thermal expansions and bulk modulus of the bulk TbO2 were obtained under a wide range of temperatures and pressures. The dependency of these properties on operational pressure is very evident. Cleaving bulk terbium dioxide affords six distinct terminations. Bader's charge distribution analysis for the bulk and the surfaces portrays an ionic character for Tb-O bonds. In an analogy to the well-established finding pertinent to stoichiometric CeO2 surfaces, the (111):Tb surface appears to be the thermodynamically most stable configuration in the nearness of the lean-limit of the oxygen chemical potential. For the corresponding non-stoichiometric structures, we find that, the (111):O + 1VO surface is the most stable configuration across all values of accessible oxygen chemical potentials. The presence of an oxygen vacant site in this surface is expected to enable potent catalytic-assisted reactions, most notably production of hydrogen from water

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Publication Date
Fri May 05 2023
Journal Name
Journal Of Molecular Structure
Synthesis, spectral studies, DFT, biological evaluation, molecular docking and dyeing performance of 1-(4-((2-amino-5-methoxy)diazenyl)phenyl) ethanone complexes with some metallic ions
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Four Co(II), (C1); Ni(II), (C2); Cu(II), (C3) and Zn(II), (C4) chelates have been synthesized with 1-(4-((2-amino- 5‑methoxy)diazenyl)phenyl)ethanone ligand (L). The produced compounds have been identified by using spectral studies, elemental analysis (C.H.N.O), conductivity and magnetic properties. The produced metal chelates were studied using molar ratio as well as sequences contrast types. Rate of concentration (1 ×10􀀀 4 - 3 ×10􀀀 4 Mol/L) sequence Beer’s law. Compound solutions have been noticed height molar absorptivity. The free of ligand and metal chelates had been applied as disperse dyes on cotton fabrics. Furthermore, the antibacterial activity of the produced compounds against various bacteria had been investigated. F

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Publication Date
Fri Sep 01 2023
Journal Name
Journal Of Molecular Structure
Synthesis, spectral studies, DFT, biological evaluation, molecular docking and dyeing performance of 1-(4-((2-amino-5-methoxy)diazenyl)phenyl) ethanone complexes with some metallic ions
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Four Co(II), (C1); Ni(II), (C2); Cu(II), (C3) and Zn(II), (C4) chelates have been synthesized with 1-(4-((2-amino- 5‑methoxy)diazenyl)phenyl)ethanone ligand (L). The produced compounds have been identified by using spectral studies, elemental analysis (C.H.N.O), conductivity and magnetic properties. The produced metal chelates were studied using molar ratio as well as sequences contrast types. Rate of concentration (1 ×10􀀀 4 - 3 ×10􀀀 4 Mol/L) sequence Beer’s law. Compound solutions have been noticed height molar absorptivity. The free of ligand and metal chelates had been applied as disperse dyes on cotton fabrics. Furthermore, the antibacterial activity of the produced compounds against various bacteria had been investigated. F

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Publication Date
Fri Sep 01 2023
Journal Name
Journal Of Molecular Structure
Synthesis, spectral studies, DFT, biological evaluation, molecular docking and dyeing performance of 1-(4-((2-amino-5-methoxy)diazenyl)phenyl) ethanone complexes with some metallic ions
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Publication Date
Fri Aug 27 2021
Journal Name
Journal Of Craniofacial Surgery
The Effects of Local Alendronate With or Without Recombinant Human Bone Morphogenetic Protein 2 on Dental Implant Stability and Marginal Bone Level: A Randomized Controlled Study
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The aim of this study was to evaluate the effects of local application of bisphosphonate gel and recombinant human bone morphogenic protein 2 gel, on titanium dental implant stability and marginal bone level. Twenty-seven patients with upper and lower missing posterior tooth/teeth were included in the study with a total of 71 implants that were used for rehabilitation. The implants were randomly divided into 4 groups: 3 study groups and 1 control. Group1; local application of bisphosphonate gel, group 2; local application of recombinant human bone morphogenic protein 2 gel, group 3; local application of a mixed formula of both gels. The gel application was immediately preimplant insertion, group 4; implant insertion without application of a

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Publication Date
Sat Jan 07 2023
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Cr (III), Fe (III), Co (II) and Cu(II)Metal ions Complexes with Azo Compound Derived from 2-hydroxy Quinoline Synthesis, Characterization, Thermal Study and Antioxidant Activity
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Azo-ligand-(HL) ([4- ((2-hydroxyquinolin-3-yl) diazenyl) -N- (5-methylisoxazol-3yl) benzenesulfonamide]), (2- hydroxy quinolin derivative),reacts with the next metal ions (Cr (III), Fe (III),Co (II) and Cu(II)) forming stable complexes with unique geometries such as(tetrahedral for bothCo (II) and Cu (II), octahedral for both Cr (III) and Fe (III)). The creation of such complexes was detected by employing spectroscopic means involving ultraviolet-visible which proved the obtained geometries, Fourier transfer proved the involvement of coordinated water molecule in all complexes besides the pyrolysis (TGA & DSC) studies proved the coordination of water residues with metal ions inside the coordination sphere as well as chlorine atoms. Moreover

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Publication Date
Mon Oct 10 2022
Journal Name
Research Journal Of Chemistry And Environment
Synthesis, Antioxidant ability and Docking study for new 4,4'-((2-(Aryl)-1H-benzo[d]imidazole-1,3(2H)- diyl)bis(methylene))diphenol)
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New series of 4,4'-((2-(Aryl)-1H-benzo[d]imidazole1,3(2H)-diyl)bis(methylene))Diphenol(3a-g) was successfully synthesized from cyclization of the reduction product of bis Schiff bases (2) with aryl aldehydes bearing phenolic hydroxyl in the presence of acetic acid. The structure of these compounds was identified from FT-IR, 1H NMR, 13C NMR and EIMs. The Antioxidant capability was screened by DPPH and FRAP assays. Both assays showed antioxidant capability more than BHT as well. Compounds 3b and 3c showed antioxidant capacity slightly less than ascorbic acid. The docking study for theses compound was carried out as III DNA polymerase inhibitor. The results of docking demonstrated that the increase in hinderances around phenolic hydroxyl for t

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Publication Date
Tue Feb 21 2017
Journal Name
Journal Of Entomology And Zoology Studies
Comparison study between a crude bacterial suspension and purified pseudomonal alkaline protease enzyme effect on the rabbit interleukin-2 bacterial keratitis
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Publication Date
Sun Sep 25 2022
Journal Name
Research Journal Of Chemistry And Environment
Synthesis, Antioxidant ability and Docking study for new 4,4'-((2-(Aryl)-1H-benzo[d]imidazole-1,3(2H)-diyl)bis(methylene))diphenol)
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New series of 4,4'-((2-(Aryl)-1H-benzo[d]imidazole-1,3(2H)-diyl)bis(methylene))Diphenol(3a-g) was successfully synthesized from cyclization of the reduction product of bis Schiff bases (2) with aryl aldehydes bearing phenolic hydroxyl in the presence of acetic acid. The structure of these compounds was identified from FT-IR, 1H NMR, 13C NMR and EIMs. The Antioxidant capability was screened by DPPH and FRAP assays. Both assays showed antioxidant capability more than BHT as well. Compounds 3b and 3c showed antioxidant capacity slightly less than ascorbic acid. The docking study for theses compound was carried out as III DNA polymerase inhibitor. The results of docking demonstrated that the increase in hinderances around phenolic hydr

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
DFT Calculations and Experimental Study to Inhibit Carbon Steel Corrosion in Saline Solution by Quinoline-2-One Derivative: Carbon Steel Corrosion
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A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namly (1-Amino-4,7-dimethyl-6-nitro-1H-quinolin-2-one (ADNQ2O)). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G (2d, 2p) level was used to calculate the optimized geometry, physical properties and chemical inhibition parameters, with the local reactivity to predict both the reactive centers and to locate the possible sites of nucleophilic and electrophilic attacks, in vacuum, and in two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in the saline solution (of 3.5%) NaCl were st

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Publication Date
Sun Dec 01 2024
Journal Name
Russian Journal Of General Chemistry
Synthesis, Characterization, and Biological Evaluation for New Derivatives Based on 2Сhloro-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide
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