Influence of molecular geometry, exchange-correlation functional, and solvent effects in the modeling of vertical excitation energies in phthalocyanines using time-dependent density functional theory (TDDFT) and polarized continuum model TDDFT methods: Can modern computational chemistry methods explain experimental controversies?

Victor N. Nemykin, Ryan G. Hadt, Rodion V. Belosludov, Hiroshi Mizuseki, Yoshiyuki Kawazoe

研究成果: Article査読

81 被引用数 (Scopus)

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「Influence of molecular geometry, exchange-correlation functional, and solvent effects in the modeling of vertical excitation energies in phthalocyanines using time-dependent density functional theory (TDDFT) and polarized continuum model TDDFT methods: Can modern computational chemistry methods explain experimental controversies?」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

Chemistry