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Density Functional Theory (DFT)
The goal of density functional theory is to express energy as a functional of the electron density. The Hohenberg–Kohn theorems show that this is...
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Silicon-doped Boron Nitride Nanosheets for Enhanced Toxic Gas Sensing: An ab initio Approach
In this study, the performance of silicon-doped boron nitride nanosheets (Si/BNNs) was compared with pristine BNNs to sense commonly occurring toxic...
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Magnetic vagus nerve stimulation alleviates myocardial ischemia-reperfusion injury by the inhibition of pyroptosis through the M2AChR/OGDHL/ROS axis in rats
BackgroundMyocardial ischemia-reperfusion (I/R) injury is accompanied by an imbalance in the cardiac autonomic nervous system, characterized by...
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Ab-initio study of strain-tunable g-GaN/BN nanoheterostructure for optoelectronic and photocatalytic applications
ContextTwo-dimensional (2D) nanoheterostructures of materials, integrating various phase or materials into a single nanosheet have stimulated...
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Molecular Modeling of Biofuel Cells of BN Nanotube-FAD Structure
AbstractBoron nitride nanotube (BNNT) joint to Flavin adenine dinucleotide (FAD) makes a nano-biofuel cell due to the direct electron transfer...
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An insight into reactivity and bioactivity properties of quorum sensing peptides against PDE10A: a computational peptidology approach
Peptides are currently the most promising lead molecules. Quorum sensing peptides have a variety of structural features and are regularly exposed to...
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Reactant-induced dynamics of lithium imide surfaces during the ammonia decomposition process
Ammonia decomposition on lithium imide surfaces has been intensively investigated owing to its potential role in a sustainable hydrogen-based...
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Identification of Novel PI3Kα Inhibitor Against Gastric Cancer: QSAR-, Molecular Docking–, and Molecular Dynamics Simulation–Based Analysis
Gastric cancer (GC) is a malignant tumor with global incidence and death ranking fifth and fourth, respectively. GC patients nevertheless have a poor...
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The calculated electronic and optical properties of β-Ga2O3 based on the first principles
IntroductionThe electronic and optical properties of β-Ga2O3 have been investigated by CASTEP using first principles. It is found that β-Ga2O3 has an...
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A DFT study of the oxygen reduction reaction mechanism on be doped graphene
Graphene despite its high surface area has very limited activity towards the oxygen reduction reaction (ORR), demonstrating selectivity towards the...
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Efficient photothermal CO2 methanation over NiFe alloy nanoparticles with enhanced localized surface plasmon resonance effect
The methanation of CO 2 using green hydrogen not only consumes CO 2 as a carbon resource but also stores H 2 with high density. However, the activation...
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Embedded oxide clusters stabilize sub-2 nm Pt nanoparticles for highly durable fuel cells
Platinum (Pt) nanocatalysts are essential for facilitating the cathodic oxygen reduction reaction in proton exchange membrane fuel cells but suffer...
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The Ferromagnetic Character, Mechanical and Optoelectronic Attributes of Rubidium-Based Rb2NaMoX6 (X = Br, I) Double Perovskites: Spin-Polarized Computations
Magnetic materials possess the capability to generate magnetic fields, which facilitates the effective conversion of energy, storage of information,...
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Foliar-Based Nanoformulations: Leads and Flaws
Nanotechnology presents significant opportunities to enhance the quality of life in various fields, including agriculture and food systems....
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Neuromodulation by nanozymes and ultrasound during Alzheimer’s disease management
Alzheimer’s disease (AD) is a neurodegenerative disorder with complex pathogenesis and effective clinical treatment strategies for this disease...
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Optimizing Nitrogen Reduction Reaction on Nitrides: A Computational Study on Crystallographic Orientation
Pursuing an environmentally friendly alternative to the Haber–Bosch process, using density functional theory (DFT) we explore further the merit of...
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Oxynitride-surface engineering of rhodium-decorated gallium nitride for efficient thermocatalytic hydrogenation of carbon dioxide to carbon monoxide
Upcycling of carbon dioxide towards fuels and value-added chemicals poses an opportunity to overcome challenges faced by depleting fossil fuels and...
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Inhibitory Activities of GDX-365 on HMGB1-mediated Septic Responses
GDX-365, is the main fraction of black ginseng comprising protopanaxatriol-type rare ginsenosides (ginsenosides Rg3, Rk1, and Rg5). High mobility...
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SIMULATION OF THE COMPRESSIBILITY OF ISOSTRUCTURAL HALOGEN CONTAINING CRYSTALS ON MACRO- AND MICROLEVELS
AbstractSimulation results obtained for isostructural dihalogenide, hexahalogenbenzene, and halogenotrinitromethane crystals under external...
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Recent advances in metal nanoparticles to treat periodontitis
The gradual deterioration of the supporting periodontal tissues caused by periodontitis, a chronic multifactorial inflammatory disease, is thought to...
