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Supramolecular hydration structure of graphene-based hydrogels: density functional theory, green chemistry and interface application
Published 2025-06-01“…In this manuscript, density functional theory and high-performance computing (HPC) are used for modeling and calculating van der Waals force between graphene nanosheets in water-intercalated AB bilayer graphene structures. …”
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162
Structural stability, electronic, and thermodynamic insights into Ribociclib encapsulation in PEG-functionalized ZnO nanocarriers
Published 2025-10-01“…This study employs a comprehensive computational approach to investigate the encapsulation of Ribociclib (Ribo) within polyethylene glycol (PEG)-functionalized zinc oxide (ZnO) nanoparticles (NPs) for targeted drug delivery applications. …”
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163
Fracture toughness of recycled carbon fibers reinforced cement mortar and its environmental impact assessment
Published 2025-07-01“…This paper aims to investigate the mechanism of the effect of recycled carbon fibers on the fracture toughness of cement mortar and assess their environmental impact. The physical and interfacial properties of RCF were first characterized and found comparable to those of virgin carbon fibers (VCF). …”
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164
Guanine-based spin valve with spin rectification effect for an artificial memory element
Published 2025-01-01“…Non-volatile electronic memory elements are very attractive for applications, not only for information storage but also in logic circuits, sensing devices and neuromorphic computing. Here, a ferroelectric film of guanine nucleobase is used in a resistive memory junction sandwiched between two different ferromagnetic films of Co and CoCr alloys. …”
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165
Nacre-mimetic alternating architecture of AgSnO2 contact: Highly-efficient synergistic enhancement of in-situ self-repairing erosion resistance and naturally evolving impact resis...
Published 2025-01-01“…The mechanistic link between microstructural evolution and dynamic erosion is studied through experiments combined with Computational Fluid Dynamics (CFD) and Finite Element Method (FEM) simulations. …”
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166
Temperature Dependent Spin Dynamics in La0.67Sr0.33MnO3/Pt Bilayers
Published 2025-06-01“…The spin current pumped into Pt is quantified to determine the temperature‐dependent influence of interfacial interactions. The generated spin current in the micro‐device is maximum at 170 K for the optimally grown LSMO/Pt films. …”
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Dual Strategy of Electroless Metal Deposition and Surface Silylation Toward Scalable Low-Temperature Hybrid Bonding for Advanced Packaging Applications
Published 2025-01-01“…The growing demand for high-performance computing and compact electronics has driven the transition toward advanced three-dimensional (3D) packaging technologies. …”
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169
Stereoisomerism of multi-functional electrolyte additives for initially anodeless aqueous zinc metal batteries
Published 2025-07-01“…Inspired by natural bacteria, we compared trans-butenedioic acid (fumaric acid) and its cis-isomer (maleic acid), revealing different hydrogen bonding dynamics and solvation environments, as confirmed by femtosecond transient absorption spectroscopy and computational simulations. The trans-isomer promotes the formation of favorable interfacial structures and ion pathways, improving Zn deposition reversibility and cycling stability. …”
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170
Surface-Dependent Isotopic Adsorption of CO on α-Al<sub>2</sub>O<sub>3</sub>: Role of Weak Interactions and Zero-Point Energy
Published 2025-05-01“…Nine adsorption configurations were systematically evaluated by optimizing geometric structures, computing adsorption enthalpies with zero-point energy corrections, and performing Bader charge and charge density difference analyses to elucidate interfacial interactions. …”
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Li+ concentration and morphological changes at the anode and cathode interphases inside solid-state lithium metal batteries
Published 2025-01-01“…However, this led to the formation of a more irregular interfacial morphology, consisting not only of Li ^0 dendrites, but also sub-surface pore formation at the anode/SPE interphase. …”
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174
3D cryo-printed hierarchical porous scaffolds provide immobilization of surface-functionalized sleep-inspired small extracellular vesicles: synergistic therapeutic strategies for v...
Published 2024-12-01“…PPi-MT-sEVs were used to coat scaffolds, enabled by the capacity of PPi to bind to hydroxyapatite, and computational simulations were used to analyze the interfacial bonding of PPi and hydroxyapatite. …”
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Alkali Metals Activated High Entropy Double Perovskites for Boosted Hydrogen Evolution Reaction
Published 2024-11-01Get full text
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178
Current practices in the study of biomolecular condensates: a community comment
Published 2025-08-01Get full text
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179
Engineering Nonvolatile Polarization in 2D α-In<sub>2</sub>Se<sub>3</sub>/α-Ga<sub>2</sub>Se<sub>3</sub> Ferroelectric Junctions
Published 2025-01-01“…Our findings highlight the great potential of 2D group-III selenides and ferroelectric vdW heterostructures to harness nonvolatile spontaneous polarization for next-generation electronics, nonvolatile optoelectronic memories, sensors, and neuromorphic computing.…”
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