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Crystal growth, structural, DFT, optical and Z-scan analyses of 4-hydroxybenzoic acid-1H-imidazole crystal
The organic 4-Hydroxybenzoic acid-1H-imidazole (4HBI) single crystal was grown by slow evaporation method. The 4HBI crystal belongs to the monoclinic...
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Electrochemical and theoretical investigations of favipiravir drug performance as ecologically benign corrosion inhibitor for aluminum alloy in acid solution
Aluminum–silicon alloys have become a preferred option in the automotive and aerospace industries thanks to their fault-tolerant process ability and...
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Effect of Hemp Fiber Addition on Mechanical Properties of Acrylic Resin: Coupled Experimental and Theoretical Study
We present experimental and theoretical study of the fiber-matrix composites based on polymethyl methacrylate (PMMA) prosthetic material. Hemp fibers...
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DFT calculations, structural analysis, solvent effects, and non-covalent interaction study on the para-aminosalicylic acid complex as a tuberculosis drug: AIM, NBO, and NMR analyses
In this study, the effect of non-covalent interactions on the para-aminosalicylic acid complex is explored using density functional theory (DFT) in...
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Deciphering the detection and electrochemical sensing of the environmental pollutant CO gas with Ga12As12 and Al12As12 nanostructured materials: an insight from first-principle calculations
AbstractThe unbalanced ratio of the environmental components adversely impacts the ecosystem because of dangerous gases at high levels. One of them,...
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Divalent transition metal complexes of nitrogen, oxygen and sulfur containing ligand: design, structural, spectral, pH-metric, theoretical molecular modeling, analytical and mechanism studies
In the present study, the 1-Nicotinoyl-4-phenyl thiosemicarbazide (H 2 NPT) multidentate nitrogen, oxygen and sulfur containing ligand is being...
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Analysis of the protection of copper corrosion by using amino acid inhibitors
Since the human body is one of the highly aggressive environments, the materials utilized for an implant should have high resistance to degradation...
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A theoretical approach towards designing of banana shaped non-fullerene chromophores using efficient acceptors moieties: exploration of their NLO response properties
Current research has focused on utilization of non-fullerene based organic materials for the advancement of nonlinear optical (NLO) based technology....
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Texture profile analysis and sensory evaluation of commercially available gluten-free bread samples
The need for better quality gluten-free (GF) bread is constantly growing. This can be ascribed to the rising incidence of celiac disease or other...
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Co(II) and Ni(II) Complexes of a Heterocyclic Ligand: Synthesis, Characterization, Docking and Biological Activity
Six different Co(II) and Ni(II) complexes of a heterocyclic tridentate 2-acetyl-5-methylfuranthiosemicarbazone (AMFT) schiff’s base ligand were...
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Molecular recognition, characterization and biological importance of tetrabutylammonium hexanitrate cerium (III) complex
The present work deals with the study of chemical synthesis of tetrabutylammonium hexanitrate Ce(III) ( TBA 3 [Ce(NO 3 ) 6 ]) derived from ammonium cerium...
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Synthesis, Characterization and DFT Study of 1-(3-Mesityl-3-methylcyclobutyl)-2-((4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)ethan-1-one
Abstract1-(3-Mesityl-3-methylcyclobutyl)-2-((4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)-ethan-1-one was successfully synthesized in this...
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Theoretical Study of Stability and Electronic Characteristics in Various Complexes of Psoralen as an Anticancer Drug in Gas Phase, Water and CCl4 Solutions
The present research employs density functional theory(DFT) computations to analyze the structure and energy of complexes formed by psoralen drug...
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Evolution of the texture, microstructure, and magnetic properties of a Permimphy alloy after accumulative roll bonding and aging
Soft magnetic materials (SMMs) are extensively used in various fields such as power generation, energy transfer and electromagnetic interference...
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Electronic sensors for alkali and alkaline earth cations based on Fullerene-C60 and silicon doped on C60 nanocages: a computational study
In this research, we have reported the electrical sensitivity of pristine C60 and silicon doped on C60 (SiC59) nanocages as sensors that can be used...
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Development of near isogenic lines for grain softness through marker assisted backcross breeding in wheat
The genes for grain softness and rust resistance were transferred from a soft grained Australian wheat variety (Barham) to a hard grained Indian...
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Electronic, Chemical, Thermodynamics Properties Screening of [M(SDPH)(VDPH)(X)a(Y)b)]n (M = Cr, Mn, Fe, Co, Ni; X = NH3; Y: H2O; a = 0 or 1; b = 1 or 2; n = 0 or 1) Metal Complexes with an Extended Tight Binding Quantum Chemical Method
The capability of the Schiff’s base complex from the hydrazine group, which has azomethine (-NHN=CH-) as the main group, has been studied for its...
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First-Principles Studies of Ethylene Oxide Adsorption on Pristine and Doped Graphenes
AbstractThe adsorption interactions between ethylene oxide molecule (EO) and pristine graphene (PG), silicon- (SiG), aluminum- (AlG), and boron-doped...
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Unsupervised manifold embedding to encode molecular quantum information for supervised learning of chemical data
Molecular representation is critical in chemical machine learning. It governs the complexity of model development and the fulfillment of training...
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Electronic, Thermal, and Vibrational Properties of SiO2/SCN System: A Combined Density Functional Theory and Experimental Study
AbstractIn the present research article, the detailed insight of electronic, thermal, and vibrational properties for a molecular system of silicon...
