Results 231 to 240 of about 56,994 (331)

Diverse Landscape of Tunable Magnetic, Topological, and Ferroelectric States in 2D Ti3Se3Te2

open access: yesAdvanced Science, EarlyView.
Ti3Se3Te2 emerges as a multifunctional 2D van der Waals platform. The monolayer is a dynamically stable ferromagnetic quantum anomalous Hall insulator. In bilayers, two stacking configurations yield distinct phases: AA‐stacking hosts an altermagnetic quantum spin Hall insulator, while AA′‐stacking exhibits three‐state in‐plane ferroelectricity ...
Jiangtao Yu   +5 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

High‐Throughput Screening and Interpretable Machine Learning for Rational Design of Bimetallic Catalysts for Methane Activation

open access: yesAdvanced Science, EarlyView.
ABSTRACT Methane's efficient catalytic removal is vital for sustainable development. Bimetallic catalysts, though promising for methane activation, pose a design challenge due to their complex compositional space. This work introduces an integrated framework that combines high‐throughput density functional theory (DFT) and interpretable machine ...
Mingzhang Pan   +8 more
wiley   +1 more source

Superatom Distortion Induces Triferroicity and Spin Splitting in Two‐Dimensional Antiferromagnets

open access: yesAdvanced Science, EarlyView.
The incorporation of superatoms into a 2D square lattice induces symmetry breaking, thereby enabling concurrent coupling among magnetism, ferroelectricity, and ferroelasticity. This strategy achieves triferroic behavior—characterized by spin‐split antiferromagnetic ground states—and offers a viable pathway toward energy‐efficient spintronic devices ...
Zhen Gao   +6 more
wiley   +1 more source

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