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1998•Journal of Molecular Structure THEOCHEMRequires access

Molecular orbital calculations for tautomeric naphthoquinone with high third-order NLO susceptibility

Hisayoshi Shiozaki, Masaru Matsuoka

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Key concepts: Tautomer, Bathochromic shift, Molecular orbital, Chemistry, Computational chemistry, Ab initio, HOMO/LUMO, Density functional theory

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