Results 241 to 250 of about 7,874,791 (304)

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

Chondrite parent bodies as escaped satellites of proto-planetary embryos. [PDF]

open access: yesSci Adv
Levison HF   +6 more
europepmc   +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

Origin and Evolution of the Galilean Satellites Within the Jovian System. [PDF]

open access: yesSpace Sci Rev
Nimmo F   +10 more
europepmc   +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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