,

Quantum-based catalyst design for CO2 reduction, NH3 production and generative machine learning model

,

Computational Design of Single/Double Atom Catalysts

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Computational Design of Durable and Selective Double Atom Catalysts Toward the Electrochemical NH3 Production: Role of Carbon Defects

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Basic Concept of DFT and Catalyst Design

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First-principles design of novel catalysts for CH4 activation and oxygen reduction reaction