京都大学 · 理学部・理学研究科

研究关键词DFT calculations・reaction mechanism・CO2 reduction・hydrogen activation・photochemistry・electrocatalysis・fragment methods・density functional theory

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• Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theoryJOURNAL OF CHEMICAL PHYSICS,
• Proton-Coupled Electron Transfer in Electrochemical Alanine Formation from Pyruvic Acid: Mechanism of Catalytic Reaction at the Interface between TiO 2 (101) and Water(101) and Water
• Quantum Mechanical Fragment Methods Based on Partitioning Atoms or Partitioning CoordinatesACCOUNTS OF CHEMICAL RESEARCH,
• Metal- and ligand-substitution-induced changes in the kinetics and thermodynamics of hydrogen activation and hydricity in a dinuclear metal complexDalton Transactions,

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