Results 201 to 210 of about 2,829,604 (309)

Synergistic Spin‐Polarization and Single‐Atom Engineering in Magnetic Heterojunctions for Efficient Solar Water Splitting

open access: yesAdvanced Science, EarlyView.
High‐throughput screening led to the identification of 67 Z‐scheme heterojunctions (comprising 2D magnetic transition metal halides and non‐magnetic transition metal chalcogenides). For CrI3/MoTe2 and CrI3/WTe2, electronic structure analysis demonstrated that synergistic crystallographic point group and built‐in electric field effects generate a ...
Hongyang Ren   +8 more
wiley   +1 more source

Synergy of Pd Clusters and TiO2 {101} for Photocatalytic Nonoxidative Coupling of Methane

open access: yesAdvanced Science, EarlyView.
This study presents photocatalytic nonoxidative coupling of methane over cal‐Pd0.05/TiO2{101}, achieving near 100% selectivity and long‐term stability under mild flow conditions through synergistic single atoms and clusters catalysis. ABSTRACT Photocatalytic nonoxidative coupling of methane (NOCM) offers a sustainable route to valorize CH4 into C2 ...
Jianlong Yang   +2 more
wiley   +1 more source

Magnetoelectric Nanoparticle‐Based Wireless Brain–Computer Interface: Underlying Physics and Projected Technology Pathway

open access: yesAdvanced Science, EarlyView.
Magnetoelectric nanoparticles (MENPs) enable fully wireless, minutely invasive neuromodulation, and potentially neural recording, by converting magnetic into electric and, conversely, electric into magnetic fields, respectively, at high spatiotemporal resolution.
Elric Zhang   +14 more
wiley   +1 more source

Integrating Machine Learning With Constant‐Potential Simulation to Unravel Charge‐Transfer Mechanisms in Electrochemical Nitrogen Fixation

open access: yesAdvanced Science, EarlyView.
Integrating interpretable machine learning with the fixed‐potential method reveals a novel mechanism: the catalytic activity of the electrochemical nitrogen reduction reaction is governed by partial charge transfer, induced by variations in the intermediate potential of zero charge under constant potential.
Yufei Xue   +6 more
wiley   +1 more source

Efficient Screening of Organic Singlet Fission Molecules Using Graph Neural Networks

open access: yesAdvanced Science, EarlyView.
A high‐throughput screening framework based on graph neural networks (GNNs) and multi‐level validation facilitates the identification of singlet fission (SF) candidates. By efficiently predicting excitation energies across 20 million molecules, and integrating TDDFT calculations, synthetic accessibility assessments, and GW+BSE calculations, this ...
Li Fu   +5 more
wiley   +1 more source

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