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Insights into Complex Reaction Processes Governing Hydrocarbon Conversion through Microkinetic Modeling
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Chemical Trends in Complex Electronic Structures of Thermoelectric Semiconductors
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First-Principles Study of Thermodynamics in Thermoelectric Materials
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Data-Driven High-Throughput Materials Discovery and Knowledge Extraction
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Understanding the Reactivity and Tunability of MOF-Supported Cluster Catalysts and MOF Nodes towards Alkane Partial Oxidation Using Density Functional Theory
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Computational Modeling of Metal–Organic Frameworks for the Catalytic Hydrolysis of Nerve Agents and Their Simulants
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