1656 papers
This study proposes an integrated machine-learning framework that extends a Group Contribution-based Graph Convolution Network to predict sigma-profiles for silicon-containing compounds, enabling accurate and computationally efficient thermodynamic property predictions via the COSMO-SAC model without requiring quantum-chemical calculations.
This paper presents and validates a structured, reproducible framework for generating uncertainty-aware standard reference thermophysical data within the Korean Thermophysical Properties Databank (KDB), which was successfully applied to process 82,488 literature data points into 2,363 vetted entries across six key properties.
This study demonstrates that Ni-doped FeMnO₃ thin films, particularly with 3 wt.% Ni doping, achieve high-performance, room-temperature ammonia sensing through synergistic enhancements in oxygen vacancies, surface roughness, and charge transport, resulting in superior selectivity, rapid response, and long-term stability.
This study demonstrates a natural deep eutectic solvent-guided hydrothermal strategy for converting *Salvia miltiorrhiza* and *Panax notoginseng* residues into bioactive carbon dots that effectively protect endothelial cells from oxidative stress by scavenging free radicals and activating the Keap1/Nrf2/HO-1 antioxidant pathway.
This study combines experimental synthesis and density functional theory calculations to demonstrate that zinc doping of CaTiO₃ reduces its bandgap from 3.52 to 3.07 eV, thereby significantly enhancing visible-light absorption and achieving 95.05% photocatalytic degradation of methylene blue.
This study utilizes machine-learned force fields and molecular dynamics simulations to reveal that chlorine transport kinetics, rather than thermodynamic stability, govern the chemical degradation at halide-sulfide electrolyte interfaces in all-solid-state batteries, demonstrating that disordered anion sub-lattices can suppress degradation by disrupting long-range migration pathways.
This study introduces an electron-buffering strategy using cerium-doped TiO2 substoichiometric overlayers on Pd nanoparticles to simultaneously stabilize the encapsulation against oxidative and humid conditions and enable tunable atomic-scale active sites, resulting in unprecedented catalytic activity and durability for CO oxidation.
This study demonstrates that cellulase enzymatic pretreatment significantly enhances the uptake and antibacterial durability of acorn shell extract on cotton fabrics, creating a sustainable functional finish with excellent antimicrobial and antioxidant properties, although the antioxidant effect diminishes after laundering.
This paper reports the green, solvent-free synthesis of a phenyl-1,3,4-thiadiazole-based Schiff base fluorescent probe (TDP) that exhibits sensitive, reversible, and specific pH recognition with a pKa of 5.40, making it a promising candidate for practical applications.
This study demonstrates that a colloidal nanosilica-based repair product (Elera) effectively recovers the degraded cementitious matrix in highly porous aged concrete from hydraulic structures through diffusion-induced pozzolanic reactions, while highlighting the need for alternative injection methods for denser samples to enable sustainable infrastructure maintenance.