1639 papers
This study employs molecular dynamics and numerical simulations to demonstrate that the siloxane-based drag-reducing agent G10 exhibits superior adsorption on iron surfaces and significantly enhances pipeline throughput while reducing turbulence, thereby offering a theoretical basis for energy-efficient natural gas transportation under the dual-carbon strategy.
This study demonstrates that optimizing dual-functional materials for direct air capture and methanation requires matching the stability and reactivity of alkali-captured species with the catalytic window, as evidenced by Ru-Na systems on inert carbon supports achieving negligible CO₂ slip and stable cyclic performance, unlike their Ru-K counterparts.
This paper presents an integrated workflow combining global optimization with a compact, physics-informed graph neural network to efficiently map transition states in data-scarce heterogeneous catalysis, demonstrating that matching model capacity to limited data offers a robust alternative to large-scale architectures.
This study demonstrates that mechanochemical ball milling with MnO2 as a milling aid effectively degrades phenanthrene in soil (up to 98.9%) via a reactive oxygen species-mediated pathway involving lattice distortion and oxygen vacancies, ultimately mineralizing the contaminant while reducing soil ecotoxicity.
This study reports the synthesis of phase-pure Ti3C2-F and Ti3C2-O MXenes via a molten-salt process, demonstrating that precise control over surface terminations enables highly efficient and stable bifunctional electrocatalysis for hydrogen and oxygen evolution reactions.
This study establishes a sustainable, ultrasound-intensified, solvent-free lipase-catalyzed process for synthesizing 2-phenethyl octanoate, which achieves high molar conversion through ANN-based optimization and molecular docking insights while demonstrating excellent enzyme reusability and green metrics.
This study elucidates that the preferential corrosion of cold-sprayed copper in dilute nitric acid is driven by nitrate reduction and catalyzed by dissolved copper ions along oxide-rich particle boundaries, leading to material loss via particle detachment in chloride-free environments.
ChemCAPTCHA is a domain-specific challenge–response framework that protects chemical data from automated scraping by combining visually perturbed molecular prompts, constrained manual drawing, and behavioural analysis to leverage users' chemical expertise while disrupting machine recognition.
Chiral Cartograph3R is a rapid, correctness-first filtering framework that integrates chemical feasibility rules with 3D-aware atom mapping and chirality validation to eliminate chemically impossible or structurally corrupted stereoisomers, thereby optimizing downstream computational workflows in stereochemical enumeration.
This preprint, which purported to describe the synthesis of novel coumarin derivatives via domino Knöevenagel Hetero-Diels–Alder reactions, has been withdrawn by the authors due to a lack of full consent from all contributors and should not be cited.