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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 orbitals of the metal. Most 3d TMCs exhibit metallic properties, excluding zb-TiC and zb-FeC in all phases. An inverse correlation between elastic constant C44 and electronic states near the Fermi level (EF) emerges, guiding applications and design. This study efficiently uncovers 3d TMC properties, offering insights for applications and design.

Publication Date
Sun Oct 22 2023
Journal Name
مجلة الدراسات المستدامة
Strategies, Techniques and Activities Used by English Language Teachers in Employing Online Teaching
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Publication Date
Fri Jul 21 2023
Journal Name
Journal Of Engineering
Cooling and Heating a Greenhouse in Baghdad by a Solar Assisted Desiccant System
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Modeling the microclimate of a greenhouse located in Baghdad under its weather conditions to calculate the heating and cooling loads by computer simulation. Solar collectors with a V-corrugated absorber plate and an auxiliary heat source were used as a heating system. A rotary silica gel desiccant dehumidifier, a sensible heat exchanger, and an evaporative cooler were added to the collectors to form an open-cycle solar assisted desiccant cooling system. A dynamic model was adopted to predict the inside air and the soil surface temperatures of the greenhouse. These temperatures are used to predict the greenhouse heating and cooling loads through an energy balance method which takes into account the soil heat gain. This is not included in

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Publication Date
Sun Jan 01 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Science
Fabrication and Characterization CdO: In/Si Photovoltaic Solar Cell Prepard By Thermal Evaporation
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Publication Date
Tue Jul 01 2008
Journal Name
D
Synthesis and Identification of Some New Derivatives of Schiff bases Compounds and study their Biological activity
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A new series of Schiff bases compounds , containing an azomethine linkage was synthesized and expected to be biologically active .The structures of these compounds were identified by IR , Uv/vis spectra , melting points and followed by T.L.C.The biological activity of these compounds was studied

Publication Date
Sun Mar 26 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Design, Synthesis and Kinetic Study of Coumarin-Based Mutual Prodrug of 5-Fluorouracil and Dichloroacetic acid
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On the basis of known coumarin-based prodrug system, a novel coumarin-based mutual prodrug of 5-fluorouracil and dichloroacetic acid was designed, synthesized and evaluated as a promising oral chemotherapeutic agent basing on in vitro stability study in HCl buffer (pH 1.2) and in phosphate buffer (pH 7.4), as well as in vitro release study in human serum. The chemical structure of prodrug was confirmed by analyzing its FTIR, 1H NMR, 13C NMR and MS-ESI spectra. The results of in vitro kinetic study indicated that the prodrug was significantly stable in HCl and in phosphate buffers, and was hydrolyzed in human serum followed pseudo first order kinetics.

Keywords: Coumarin-bas

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Publication Date
Fri Dec 01 2017
Journal Name
Ibn Al-haitham Jour. For Pure & Appl. Sci.
Synthesis, Characterization and Study of Mesomorphic Behavior of New Bent and Liner Core Compounds Containing Heterocyclic
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We described herein the synthesized and characterized of new bent and liner core compounds containing thiazolidin-4-one ring[XI-XIII] and [XIV-XVI] respectively. These compounds synthesized by sequence reactions starting from reaction resorcinol or hydroquinone with chloracetyl chloride to yield compounds [I] and [II] ,then the later compounds reactant with 4-hydroxybenzylaldehyde to product dialdehyde compounds [III] and [IV] .The Schiff bases compounds[V-VII] and [VIII-X] synthesized from reaction the compound [III] or [IV] with different aromatic amines, while the bent and liner core mesogens containing thiazolidin-4-one ring [XI-XIII] and [XIV-XVI] synthesized from reaction Schiff bases compounds[V-VII] or [VIII-X] with thioglycolic aci

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Publication Date
Thu Feb 01 2024
Journal Name
Russian Journal Of Bioorganic Chemistry
Synthesis, Characterization, and Study of Anticancer Activities of New Schiff Bases and 1,3-Oxazepine Containing Drug
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Objective: This study involved the synthesis of new Schiff bases and 1,3-oxazepine derivatives from the baclofen drug and study the anticancer activities. Methods: Baclofen was initially reacted with aromatic aldehydes to create Schiff base derivatives (Ia–Ib), which were then closed in the next step using anhydrous acids to form oxazepine derivatives (IIa–IId). Results: The title compounds were synthesized successfully and identified using FT-IR, 1H NMR, and 13C NMR spectroscopy. Additionally, compound (IIc)’s (3-(4-chloro-phenyl)-4-[2-(4nitro-phenyl)-4,7-dioxo-4,7-dihydro-[1,3] oxazepin-3-yl]butyric acid) anticancer activity was assessed using MTT assay against FTC-133 (thyroid cancer) compared with WRL-68 (normal cell line). Discus

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Publication Date
Sun Sep 07 2008
Journal Name
Baghdad Science Journal
The Extent of Homogeneity in the Distribution of Petrophysical Properties that Affecting the Primary and Enhanced Oil Recoveries of Reservoir Rocks in Zubair Formation of South Iraq
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Records of two regionalized variables were processed for each of porosity and permeability of reservoir rocks in Zubair Formation (Zb-109) south Iraq as an indication of the most important reservoir property which is the homogeneity,considering their important results in criterion most needed for primary and enhanced oil reservoirs.The results of dispersion treatment,the statistical incorporeal indications,boxes plots,rhombus style and tangents angles of intersected circles indicated by confidence interval of porosity and permeability data, have shown that the reservoir rocks of Zubair units (LS),(1L) and (DJ) have reservoir properties of high quality,in contrast to that of Zubair units (MS) and (AB)which have reservoir properties of less q

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Publication Date
Wed Feb 01 2023
Journal Name
Baghdad Science Journal
Synthesis, Theoretical Study, and Biological Evaluation of Some Metal Ions with Ligand "Methyl -6-[2-(4-Hydroxyphenyl) -2-((1-Phenylethylidene) Amino) Acetamido] -2,2-Dimethyl-5—Oxo-1-Thia-4-Azabicyclo [3.2.0] Heptane-3-Carboxyylate
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Schiff base (methyl 6-(2- (4-hydroxyphenyl) -2- (1-phenyl ethyl ideneamino) acetamido) -3, 3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0] heptane-2-carboxylate)Co(II), Ni(II), Cu (II), Zn (II), and Hg(II)] ions were employed to make certain complexes. Metal analysis M percent, elemental chemical analysis (C.H.N.S), and other standard physico-chemical methods were used. Magnetic susceptibility, conductometric measurements, FT-IR and UV-visible Spectra were used to identified. Theoretical treatment of the generated complexes in the gas phase was performed using the (hyperchem-8.07) program for molecular mechanics and semi-empirical computations. The (PM3) approach was used to determine the heat of formation (ΔH˚f), binding energy (ΔEb), an

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Publication Date
Sat Jan 23 2016
Journal Name
Journal University Of Kerbala
Synthesis and Characterization of Some Metal Complexes of [2-chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1Hpyrazol-4-ylcarbamothioyl)acetamide] (L)
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A new ligand [ 2-chloro-N- (1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro -1H-pyrazol- 4- ylcarbamothioyl)acetamide](L) was synthesized by reacting the Chloro acetyl isothiocyanate with 4-aminoantipyrine,The ligand was characterized by(C HNS) elemental microanalysis and the spectral measurements including Uv-Vis ,IR ,1H and13C NMR spectra, some transition metals complex of this ligand were prepared and characterized by Uv-Vis, FT-IR spectra, conductivity measurements, magnetic susceptibility and atomic absorption. From the obtained results the molecular formula of all prepared complexes were [M(L)2(H2O)2]Cl2 (M+2 =Mn, Co, Ni, Cu, Zn, Cd and Hg),the proposed geometrical structure for all complexes were octahedra