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Theoretical Investigation of (E)-1-(2,4-Dichlorophenyl)-3-[4-(morpholin-4-yl)phenyl]prop-2-en-1-one Molecule As a Possible Potential COVID-19 Drug Candidate: Molecular Docking and DFT Calculations
AbstractIn this study, a potential new drug to fight against the COVID-19 virus,...
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A Finite Element Based Progressive Failure Analysis of Carbon Nanotubes/Polymer/Fiber Reinforced Laminated Composite Tapered Panels
This paper presents the progressive failure analysis of carbon nano tubes/polymer/fiber reinforced laminated curved composite panels under transverse...
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First-principles calculations to investigate electrochemical performance, storage mechanism and magnetocaloric effect of LiFeBO3 for lithium-ion batteries and magnetic refrigerants
The electrochemical performance, storage mechanism, and magnetocaloric effect of LiFeBO 3 and FeBO 3 for lithium-ion batteries and magnetic...
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Magnetohydrodynamic quadratic convective and radiative heat transfer analysis of magnetite ferrofluid CoFe2O4–H2O in a corner-heated porous square cavity
Ferrofluids are colloidal suspensions made of nanoscale ferromagnetic particles suspended in a base fluid. It has various medical applications like...
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Modern Methods of Aptamer Chemical Modification and Principles of Aptamer Library Selection
AbstractAptamers are promising for a wide application range in biomedicine and various diagnostic systems due to their unique properties as selective...
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Electronic structure and photophysical properties of some promising organic molecules for organic solar cells
ContextThree novel organic semiconductors (Fig.
1 ), which are molecule (a) and molecule (c) have the same wing unit molecules (b) and (c) have the...
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DFT Study of the Structural and Magnetic Properties of Triple Perovskites Ba3TiRu2O9 and Ba3ZrRu2O9
Hexagonal perovskites Ba 3 TiRu 2 O 9 and Ba 3 ZrRu 2 O 9 are investigated in the framework of density functional theory (DFT) utilizing the generalized...
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Analysis of structural, electronic and optical properties of Er-doped rock salt AlN using ab-initio calculations
ContextThis investigation includes the structural and optoelectronic characteristics of both pure and Er-doped rock salt aluminium nitride (AlN)....
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Graphite-Based Surface Plasmon Resonance Structure Using Al2O3-TiO2-ZrO2 Materials for Solar Thermal Absorption
Energy harvesting is renowned in the past flue decades, and renewable energy is the superlative cause of the energy. Researchers investigated many...
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Pressure effect on the physical, mechanical, and thermal properties of ternary halide perovskite AgCaCl3: a first-principles study
Context and resultsAs an inorganic halide perovskite material, AgCaCl 3 , characterized by its high stability and environmental friendliness, is...
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Computational innovation of in situ metallic elements with zirconia as a novel possible carrier for chemotherapeutic medication
ContextElectronic sustainable behavior on the material surface and in situ metal configuration were accompted with some metal atoms like Li, Na, and...
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Triple A-Site Columnar Ordered Y2CuGaTM4O12 (TM = Mn and Fe) Quadruple Perovskites for Spintronic Applications
Generalized gradient approximation with Hubbard potential (GGA + U) within the framework of density functional theory (DFT), the structural and...
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Numerical simulation of combined convection and radiation heat transfer in a hybrid nanofluid inside an open fins cavity under a magnetic field
This study investigates combined heat transfer by convection and radiation of magnetohydrodynamics hybrid nanofluid within an open rectangular...
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Theoretical Study of the Structural Stability, Electronic and Magnetic Properties of Half-Metallic Ferromagnetism Cr2NbZ (Z = As, Sb)
AbstractBased on first principles calculation, a systematical investigation has been performed to study the structural, electronic, mechanical and...
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A Comparative Study to understand the potential of DES [ChCl-PD] towards HCN binding
Hydrogen cyanide (HCN) gas, a major industrial pollution, is generated as a result of burning fossil fuels and indirectly contributes to...
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Fluorescence Correlation Spectroscopy with Autofluorescent Proteins
Fluorescence correlation spectroscopy (FCS) is a versatile technique operating at the single-molecule level, that successfully meets many challenges...
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Effect of Eu Concentration on the Optical Properties of BaMgSiO4 Long Persisting Phosphorous Material
BMS (BaMgSiO 4 ) is a promising candidate for inorganic photochromatic materials with excellent opto-electronic properties. Because of its applications...
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Li adsorption and diffusion on the surfaces of molybdenum dichalcogenides MoX2 (X = S, Se, Te) monolayers for lithium-ion batteries application: a DFT study
ContextWe study some of the most high performance electrode materials for lithium-ion batteries. These comprise molybdenum dichalcogenide MoX 2 ...
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Electronic, Structural, Elastic, and Thermodynamic Properties of X2TiBr6 (X = Li and Na) under Pressure: A DFT Investigation
AbstractWe investigate the electronic, structural, elastic, and thermodynamic properties of X 2 TiBr 6 (X = Li and Na) under pressure using the DFT...
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Automated Construction of Lattice Profiles by Ovoid Transformation
This paper discusses the results of profile lattice construction using an analytical method based on ovoid transformation. To implement the proposed...
