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Zheng et al., 2025 - Google Patents

Active phase discovery in heterogeneous catalysis via topology-guided sampling and machine learning

Zheng et al., 2025

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Document ID
11622776139362346292
Author
Zheng S
Zhang X
Liu H
Liang G
Zhang S
Zhang W
Wang B
Yang J
Jin X
Pan F
Li J
Publication year
Publication venue
Nature Communications

External Links

Snippet

Understanding active phases across interfaces, interphases, and even within the bulk under varying external conditions and environmental species is critical for advancing heterogeneous catalysis. Describing these phases through computational models faces the …
Continue reading at www.nature.com (HTML) (other versions)

Classifications

    • G—PHYSICS
    • G06—COMPUTING; CALCULATING; COUNTING
    • G06F—ELECTRICAL DIGITAL DATA PROCESSING
    • G06F19/00—Digital computing or data processing equipment or methods, specially adapted for specific applications
    • G06F19/10—Bioinformatics, i.e. methods or systems for genetic or protein-related data processing in computational molecular biology
    • G06F19/16—Bioinformatics, i.e. methods or systems for genetic or protein-related data processing in computational molecular biology for molecular structure, e.g. structure alignment, structural or functional relations, protein folding, domain topologies, drug targeting using structure data, involving two-dimensional or three-dimensional structures
    • G—PHYSICS
    • G06—COMPUTING; CALCULATING; COUNTING
    • G06F—ELECTRICAL DIGITAL DATA PROCESSING
    • G06F19/00—Digital computing or data processing equipment or methods, specially adapted for specific applications
    • G06F19/70—Chemoinformatics, i.e. data processing methods or systems for the retrieval, analysis, visualisation, or storage of physicochemical or structural data of chemical compounds
    • G06F19/708—Chemoinformatics, i.e. data processing methods or systems for the retrieval, analysis, visualisation, or storage of physicochemical or structural data of chemical compounds for data visualisation, e.g. molecular structure representations, graphics generation, display of maps or networks or other visual representations

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