Results 171 to 180 of about 269,153 (284)

Revisiting Target‐Aware de novo Molecular Generation with TarPass: Between Rational Design and Texas Sharpshooter

open access: yesAdvanced Science, EarlyView.
TarPass provides a rigorous benchmark for target‐aware de novo molecular generation by jointly evaluating protein‐ligand interactions, molecular plausibility, and drug‐likeness on 18 well‐studied targets. Results show that current models often fail to consistently surpass random baseline in target‐specific enrichment, while post hoc multi‐tier virtual ...
Rui Qin   +11 more
wiley   +1 more source

Topology‐Enriched Toughness Enhancement in Quasi‐Periodic Metastructures Featuring Tailorable Strong‐Weak Network

open access: yesAdvanced Science, EarlyView.
A quasi‐periodic Dart‐Kite (QDK) metastructure with a golden‐ratio‐constrained strong–weak bond network simultaneously enhances strength, toughness, and damage tolerance. Its distributed topology enables predictable, tailorable crack paths for precise fracture control and stable mechanics, demonstrating a high‐performance, controllable architecture ...
Tianyu Gao   +3 more
wiley   +1 more source

Integrated Optoelectronic Model to Predict the External Quantum Efficiency of Single‐Layer TADF Organic Light‐Emitting Diodes

open access: yesAdvanced Electronic Materials, EarlyView.
An experimentally validated optoelectronic device model is presented to describe the efficiency and roll‐off behavior of single‐layer TADF OLEDs. By coupling charge transport, exciton dynamics, and optical outcoupling, the model reproduces the External Quantum Efficiency (EQE) across different emission layer thicknesses and temperatures, offering ...
Jawid Nikan   +4 more
wiley   +1 more source

Safety of Sodium‐Ion Batteries: Evaluation and Perspective from Component Materials to Cells, Modules, and Packs

open access: yesAdvanced Energy Materials, EarlyView.
This review provides a bottom‐up evaluation of sodium‐ion battery safety, linking material degradation mechanisms, cell engineering parameters, and module/pack assembly. It emphasizes that understanding intrinsic material stability and establishing coordinated engineering control across hierarchical levels are vital for preventing degradation coupling ...
Won‐Gwang Lim   +5 more
wiley   +1 more source

Comparative Insights and Overlooked Factors of Interphase Chemistry in Alkali Metal‐Ion Batteries

open access: yesAdvanced Energy Materials, EarlyView.
This review presents a comparative analysis of Li‐, Na‐, and K‐ion batteries, focusing on the critical role of electrode–electrolyte interphases. It especially highlights overlooked aspects such as SEI/CEI misconceptions, binder effects, and self‐discharge relevance, emphasizing the limitations of current understanding and offering strategies for ...
Changhee Lee   +3 more
wiley   +1 more source

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