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Bilayer MSe<sub>2</sub> (M = Zr, Hf, Mo, W) performance as a hopeful thermoelectric materials
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Abstract<p>Significant advancements in nanoscale material efficiency optimization have made it feasible to substantially adjust the thermoelectric transport characteristics of materials. Motivated by the prediction and enhanced understanding of the behavior of two-dimensional (2D) bilayers (BL) of zirconium diselenide (ZrSe<sub>2</sub>), hafnium diselenide (HfSe<sub>2</sub>), molybdenum diselenide (MoSe<sub>2</sub>), and tungsten diselenide (WSe<sub>2</sub>), we investigated the thermoelectric transport properties using information generated from experimental measurements to provide inputs to work with the functions of these materials and to determine the critical factor in the trade-off between thermoelectric materials. Based on the Boltzmann transport equation (BTE) and Barden-Shockley deformation potential (DP) theory, we carried out a series of investigative calculations related to the thermoelectric properties and characterization of these materials. The calculated dimensionless figure of merit (ZT) values of 2DBL-MSe<sub>2</sub> (M = Zr, Hf, Mo, W) at room temperature were 3.007, 3.611, 1.287, and 1.353, respectively, with convenient electronic densities. In addition, the power factor is not critical in the trade-off between thermoelectric materials but it can indicate a good thermoelectric performance. Thus, the overall thermal conductivity and power factor must be considered to determine the preference of thermoelectric materials.</p>
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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
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
Fri Jan 01 2021
Journal Name
Brazilian Dental Science
Assessing the level and diagnostic accuracy of osteopontin and oral health status in periodontitis patients with/without Type-2 Diabetes Mellitus
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Publication Date
Fri Jan 01 2021
Journal Name
Brazilian Dental Science
Assessing the level and diagnostic accuracy of osteopontin and oral health status in periodontitis patients with/without Type-2 Diabetes Mellitus
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Publication Date
Sun Sep 03 2017
Journal Name
Baghdad Science Journal
Synthesis and Spectroscopic Studies of some Divalent Metall Ion Complexes of 3-(4-hydroxyphenyl)-2-(3-(4-nitrobenzoyl) thioureido) propanoic acid
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Publication Date
Fri Mar 26 2021
Journal Name
Chemical Papers
DFT, anticancer, antioxidant and molecular docking investigations of some ternary Ni(II) complexes with 2‑[(E)‑[4‑(dimethylamino) phenyl]methyleneamino]phenol
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The biological activities of some ternary nickel complexes with a Schiff base obtained from 4-dimethylaminobenzaldehyde and 2-aminophenol have been reported. The Schiff base ( HL1) acts as a primary ligand whereas, anthranilic acid ( HL2), 2-nitroaniline ( HL3), alanine ( HL4) and histidine ( HL5) act as secondary ligand or co-ligand. The anticancer activity of these compounds was studied against human colon carcinoma (HCT-116), human hepatocellular liver carcinoma (HEPG-2) and human breast carcinoma (MCF-7) cell lines. As per the results, the compounds were active against the cell lines. The antioxidant activity of the same compounds was evaluated using DPPH (1,1-diphenyl-2-picryl-hydrazyl) radical scavenging and compared with ascorbic aci

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Publication Date
Sun Mar 05 2017
Journal Name
Baghdad Science Journal
Synthesis of Some Mixed ligands Complexes of (2-hydroxy benzaldine)-4-amino Antipyrine and 1,10-phenanthroline and Studying their antibacterial activity
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Complexes from the ligand (2-hydroxy benzaldine)-4-aminoantipyrine with some transition metal ions V(l?),Cr(lll),Fe(lll) and Co(ll) were prepared in the presence of the co-ligand 1,10-phenanthroline in alcoholic medium. These compounds were characterized by the available techniques: FT-IR ,UV-Visible ,magnetic susceptibility, Flame atomic absorption technique as well as elemental analysis and conductivity mesurments .From these spectral studies, a square pyramidal structure proposed for V(IV) complex and an octahedral geometry for Cr(III),Fe(III) and Co(II) complexes. The biological activity of the ligands and their complexes were evaluated by a gar plate diffusion technique against three human pathogenic bacterial strains: Pseudomonas ae

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
SYNTHESIS AND CHARACTERIZATION OF THE HEAVY METALS; AU (III) ,Pd (II),Pt(IV) Rh(III) COMPLEXES OF S –PROPYNYL 2 –THIOBENZIMIDAZOLE
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Complexes of Au(III) ,Pd (II) , Pt (IV ) and Rh(III) with S – propynyle -2- thiobenzimidazole (BENZA) have been prepared and characterized by IR and UV- Visible spectral methods in addition to magnetic and conductivity measurements and micro – elemental analysis (CHN).The probable structures of the new complexes have been suggested.

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Publication Date
Mon May 01 2017
Journal Name
Baghdad Science Journal
Synthesis and Spectroscopic Studies of some Divalent Metall Ion Complexes of 3-(4-hydroxyphenyl)-2-(3-(4-nitrobenzoyl) thioureido) propanoic acid
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3-(4-hydroxyphenyl)-2-(3-(4-nitrobenzoyl) thioureido) propanoic acid (HNP) a new ligand was synthesized by reaction of Tyrosine with (4-Nitrobenzoyl isothiocyanate) by using acetone as a solvent. The prepared ligand (HNP) has been characterized by elemental analysis (CHNS), infrared (FT-IR), electronic spectral (Ultraviolet visible) and(1H,13C-Nuclear Magnetic Resonance) spectra. Some Divalent metal ion complexes of (HNP) were prepared and spectroscopic studies by Fourier transform infrared (FTIR), electronic spectral(UV-Vis), molar conductance, magnetic susceptibility and atomic absorption. The results measured showed the formula of six prepared complexes were [M (HNP)2] (M+2 = Manganese, Cobalt, Nickel, Znic, Cadmium and Mercury),from the

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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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