Results 171 to 180 of about 1,363,648 (272)

Predicting Atomic Charges in MOFs by Topological Charge Equilibration

open access: yesAdvanced Functional Materials, EarlyView.
An atomic charge prediction method is presented that is able to accurately reproduce ab‐initio‐derived reference charges for a large number of metal–organic frameworks. Based on a topological charge equilibration scheme, static charges that fulfill overall neutrality are quickly generated.
Babak Farhadi Jahromi   +2 more
wiley   +1 more source

Enhancing Synaptic Plasticity and Multistate Retention of Organic Neuromorphic Devices Using Anion‐Excessive Gel Electrolyte

open access: yesAdvanced Functional Materials, EarlyView.
Anion‐excessive gel‐based organic synaptic transistors (AEG‐OSTs) that can maintain electrical neutrality are developed to enhance synaptic plasticity and multistate retention. Key improvement is attributed to the maintenance of electrical neutrality in the electrolyte even after electrochemical doping, which reduces the Coulombic force acting on ...
Yousang Won   +3 more
wiley   +1 more source

PRELIVE: A Framework for Predicting Lipid Nanoparticles In Vivo Efficacy and Reducing Reliance on Animal Testing

open access: yesAdvanced Functional Materials, EarlyView.
PREdicting LNP In Vivo Efficacy (PRELIVE) framework enables the prediction of lipid nanoparticle (LNPs) organ‐specific delivery through dual modeling approaches. Composition‐based models using formulation parameters and protein corona‐based models using biological fingerprints both achieve high predictive accuracy across multiple organs.
Belal I. Hanafy   +3 more
wiley   +1 more source

Universal Electronic‐Structure Relationship Governing Intrinsic Magnetic Properties in Permanent Magnets

open access: yesAdvanced Functional Materials, EarlyView.
Permanent magnets derive their extraordinary strength from deep, universal electronic‐structure principles that control magnetization, anisotropy, and intrinsic performance. This work uncovers those governing rules, examines modern modeling and AI‐driven discovery methods, identifies critical bottlenecks, and reveals electronic fingerprints shared ...
Prashant Singh
wiley   +1 more source

Mechanistic Insights into a Synergistic FeOx/Fe‐N4 System for Practical Nitrate Abatement with Value‐Added Ammonia Recovery

open access: yesAdvanced Functional Materials, EarlyView.
This work provides a novel interpretation of the nitrate reduction mechanism on iron oxides (FeOx) by employing constant‐potential density functional calculations and reports the design and synthesis of a robust and high‐performance Fe3O4/Fe‐N4‐C catalyst with remarkable Faradaic efficiency, current density, and stability under practical reaction ...
Qiang Zhou   +8 more
wiley   +1 more source

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