京都大学 · 工学部・工学研究科

研究キーワードfirst-principles simulation・perovskite solar cells・charge transport in organic semiconductors・retinal photoisomerization・surface defect trapping

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• Implementation of Nonadiabatic Molecular Dynamics for Intersystem Crossing Based on a Time-Dependent Density-Functional Tight-Binding MethodThe Journal of Physical Chemistry A,
• Electrostatic interaction between two point charges in spherical cavities embedded in dielectric continuum revisited: role of high-order multipole interactionsBulletin of the Chemical Society of Japan,
• Non-adiabatic molecular dynamics with divide-and-conquer type large-scale excited-state calculationsThe Journal of Chemical Physics,
• Born–Oppenheimer molecular dynamics study on collective protein dynamics invoked by ultrafast photoisomerization of retinal chromophore in bacteriorhodopsinChemical Physics Letters,

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