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Cross-linked siloxane-based copolymer binder with combined hardness and softness for stable silicon anodes in Li-ion batteries
Silicon has become one of the most emerging anode materials in Li-ion batteries due to its excellent specific capacity. The incorporation of binders...
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Tailoring the design, structure and spectroscopic characteristics of SiC/CuO doped transparent polymer for photonics and quantum nanoelectronics fields
In present work, the nanostructures of silicon carbide(SiC) and copper oxide(CuO) doped transparent polymer(PVA) were designed to employ in various...
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A Comprehensive Computational Study of N-Phenylacetamide Derivatives as Corrosion Inhibitors for Copper: Insights from DFT and Molecular Dynamics
Using density functional theory (DFT) and molecular dynamics simulations, we made predictions on the corrosion inhibition performance of...
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Density Functional Calculations
Density functional theory (DFT) is based on the two Hohenberg-Kohn theorems, which state that the ground state properties of an atom or molecule are...
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DFT/TDDFT calculations of geometry optimization, electronic structure and spectral properties of clevudine and telbivudine for treatment of chronic hepatitis B
Chronic hepatitis B remains a worldwide health concern. Presently, many drugs, such as Clevudine and Telbivudine, are recommended for the treatment...
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Synthesis, Anticancer Activity, and Computational Studies of New Pyrazole Derivatives
Abstractnew pyrazole derivatives were synthesized through a cyclization reaction of chalcones derivatives with hydrazine hydrate under acidic...
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Collective behavior of soft self-propelled disks with rotational inertia
We investigate collective properties of a large system of soft self-propelled inertial disks with active Langevin dynamics simulation in two...
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Exploring the therapeutic potentials of bidentate ligands derived from benzohydrazide and their mononuclear transition metal complexes: insights from computational studies
In the twenty-first century, we are witnessed of a large number of infectious ailments which spread very quickly worldwide and effect the public...
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A Computational Insight on the Effect of Do** of Transition Metals and Group V Elements on the Electronic Properties of Phosphorene
AbstractThe density functional theory at the B3LYP/6-311G( d,p ) level was applied to investigate the structural, electronic, and physical parameters...
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Study of Traction Forces at Elevated Temperatures During Micro-Scratch Tests on 45S5 Bioglass
Modern machining processes are now focused on machinability aspects of brittle and hard to machine materials. As per concerns raised in the field of...
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Study of oxide-based nano cluster X3O4 (X = Ti, Fe and Zn) for biomedical applications: a CDFT approach
In recent years, oxide-based nano clusters have shown some significant applications in medical sciences, bio sensing, catalysis, and energy storage....
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Synthesis, Experimental Characterization, DFT and Theoretical Anticorrosion Study for 1-(4-(3-Methyl-3-phenylcyclobutyl)thiazol-2-yl)-3-(p-tolyl)thiourea
AbstractIn this work, 1-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)-3-(p-tolyl)thiourea was synthesized by alcohol-mediated condensation of...
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Enhancing visible light photocatalytic activity of holmium doped g-C3N4 and DFT theoretical insights
In the search of novel photocatalysts to increase the effect of visible light in photocatalysis, g-C 3 N 4 (CN) has become a shining star. Rare earth...
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The influence of the texture and color of goat’s salad cheese on the emotional reactions of consumers compared to cow’s milk cheese and Feta cheese
In this study, the sensory and mechanical aspects of the texture of goat’s milk salad cheese were correlated with the emotional profiles of...
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A B3LYP/DFT Study on the Structure Activity Relationship for Benzimidazole Derivatives in Water Solution
AbstractIn this article, a theoretical chemical study on 41 benzimidazole derivatives compounds used to treat osteoporosis was performed in water...
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Biological Mechanisms
Collaboration between biology and robotics has been an important trend since before the establishment of modern soft robotics. The chapter began with...
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A Theoretical Study of Structure and Corrosion Inhibition of Some Heterocyclic Imidazoles: DFT Investigation
AbstractThe polarizable continuum model was used for four different compounds to investigate the impact of substituent groups, of the number of...
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Density Functional Theory, Molecular Dynamics, and AlteQ Studies of Baimantuoluoamide A and Baimantuoluoamide B to Identify Potential Inhibitors of Mpro Proteins: a Novel Target for the Treatment of SARS COVID-19
COVID-19 has resulted in epidemic conditions over the world. Despite efforts by scientists from all over the world to develop an effective vaccine...
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Tuning the Spectroscopic and Electronic Characteristics of ZnS/SiC Nanostructures Doped Organic Material for Optical and Nanoelectronics Fields
The current work aims to investigate of designing the polystyrene(PS)/zinc sulfide(ZnS)/silicon carbide(SiC) new nanostructures as a potential...
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Antiangiogenic potential of phytochemicals from Clerodendrum inerme (L.) Gaertn investigated through in silico and quantum computational methods
Suppressing vascular endothelial growth factor (VEGF), its receptor (VEGFR2), and the VEGF/VEGFR2 signaling cascade system to inhibit angiogenesis...
