Ab initio molecular dynamics study on the excitation dynamics of psoralen compounds

Hiromi Nakai, Y. Yamauchi, A. Nakata, T. Baba, H. Takahashi

    Research output: Contribution to journalArticle

    12 Citations (Scopus)

    Abstract

    Ab initio molecular dynamics (AIMD) simulations of psoralen, 5-MOP, and 8-MOP in the T1 state were carried out. A remarkable difference was found in the AIMD simulation of 8-MOP. By comparing with the results of psoralen and 5-MOP, the geometrical relaxation of 8-MOP in the T1 state leads to a crossing between the S0 and T1 states. The reactivity of 8-MOP in the T1 state was also shown to be different from other species.

    Original languageEnglish
    Pages (from-to)4223-4228
    Number of pages6
    JournalJournal of Chemical Physics
    Volume119
    Issue number8
    DOIs
    Publication statusPublished - 2003 Aug 22

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    Methoxsalen
    Ficusin
    Molecular dynamics
    molecular dynamics
    excitation
    reactivity
    simulation
    Computer simulation

    ASJC Scopus subject areas

    • Atomic and Molecular Physics, and Optics

    Cite this

    Ab initio molecular dynamics study on the excitation dynamics of psoralen compounds. / Nakai, Hiromi; Yamauchi, Y.; Nakata, A.; Baba, T.; Takahashi, H.

    In: Journal of Chemical Physics, Vol. 119, No. 8, 22.08.2003, p. 4223-4228.

    Research output: Contribution to journalArticle

    Nakai, Hiromi ; Yamauchi, Y. ; Nakata, A. ; Baba, T. ; Takahashi, H. / Ab initio molecular dynamics study on the excitation dynamics of psoralen compounds. In: Journal of Chemical Physics. 2003 ; Vol. 119, No. 8. pp. 4223-4228.
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    AU - Takahashi, H.

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