京都大学 · 理学部・理学研究科

研究关键词CASPT2・RASPT2・NEVPT2・analytic gradients・density-functional tight-binding・fragment molecular orbital method・polarizable continuum model・hyperpolarizability・QM MD simulations・molecular magnets

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• Multicolor polymeric carbon dots: synthesis, separation and polyamide-supported molecular fluorescenceChemical Science,
• Molecular and electronic structures of endohedral fullerenes, Sc2C2@C-3v-C-82 and Sc-2@C-3v-C-82: Benchmark for SCC-DFTB and proposal of new inner cluster structuresPHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS,
• Large-Scale Quantum-Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital MethodThe Journal of Physical Chemistry Letters,
• The fragment molecular orbital method combined with density-functional tight-binding and periodic boundary conditionsThe Journal of Chemical Physics,

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