1028 papers
This study presents an interpretable machine learning framework using a Random Forest Regressor and Logistic Regression classifier on 2,672 multi-component alloy systems to accurately predict mechanical and thermal properties while identifying Vanadium, Iron, Tungsten, and Carbon as key compositional drivers, thereby enabling scalable and data-driven materials discovery.
This study employs a 2D-NLDFT heterogeneous surface model to demonstrate that adsorption in microporous carbons is governed by pore-domain-specific interactions and molecular polarity, revealing that while supermicropores (0.7–1.5 nm) dominate uptake, the adsorption mechanisms for polar versus non-polar molecules are distinctively controlled by surface heterogeneity and steric compatibility, respectively.
This study reports the development of a 2D flexible IrO2 crystal, engineered via Ba-atom doping to overcome structural rigidity, which achieves record-breaking performance, stability, and cost-efficiency in proton exchange membrane water electrolysis, surpassing US Department of Energy targets.
This study demonstrates that a Pt/Al2O3 catalyst effectively promotes the transhydrogenation of pentane with 1-hexyne and 1,5-hexadiene to enhance conversions and alkene yields at moderate temperatures, whereas the reaction with 2,4-hexadiene is thermodynamically unfavorable due to conjugation, though other reactions like alkylation and isomerization still occur.
This study introduces a phosphorus-doped single-atom cobalt catalyst that utilizes Jahn–Teller distortion to stabilize high-valent CoIV=O species, enabling an efficient, oxidant-free electrochemical process for water purification and simultaneous nickel resource recovery.
This study demonstrates that optimizing the composition of low-methylated pectin, xyloglucan, and cellulose nanocrystal bioinks through response surface methodology yields sustainable, high-fidelity 3D-printed structures with tunable rheological and mechanical properties that mimic natural plant cell wall assembly.
This paper reports the synthesis of carbon dots from scallion leaves that serve as a low-cost, biocompatible, and dual-range optical sensor for accurately detecting pH values in both acidic (2–6) and alkaline (8–12) environments through protonation-deprotonation and aggregation mechanisms.
This study demonstrates that an MXene/Cu-MOF hybrid-functionalized quartz crystal microbalance exhibits a measurable and persistent decrease in resonance frequency accompanied by morphological reorganization upon exposure to gamma radiation, validating its potential as a proof-of-concept platform for radiation sensing.
This study reports the construction of synergistic dual-fuel-driven dissipative (opto-)electronic crystals using a bioorganic building block that, through combined chemical and light inputs, enables spatiotemporally programmable multifunctionality such as self-erasable writing and logic-based patterning, thereby advancing the development of life-like adaptive molecular materials.
The paper introduces EMOS, an open-source framework that unifies fragmented digital discovery tools for electronic materials into a standardized, modular system, enabling seamless automated workflows and community-driven extensibility through the integration of millions of compounds and diverse machine learning models.