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  1. No Access

    Article

    Thiophene and its sulfur inhibit indenoindenodibenzothiophene diradicals from low-energy lying thermal triplets

    Many qualitative structure–property correlations between diradical character and emerging molecular properties are known. For example, the increase of diradical character further decreases the singlet–triplet ...

    Justin J. Dressler, Mitsuru Teraoka, Guzmán L. Espejo, Ryohei Kishi… in Nature Chemistry (2018)

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    Article

    Diindeno-fusion of an anthracene as a design strategy for stable organic biradicals

    The consequence of unpaired electrons in organic molecules has fascinated and confounded chemists for over a century. The study of open-shell molecules has been rekindled in recent years as new synthetic metho...

    Gabriel E. Rudebusch, José L. Zafra, Kjell Jorner, Kotaro Fukuda… in Nature Chemistry (2016)

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    Article

    Diradical character dependence of third-harmonic generation spectra in open-shell singlet systems

    Using a two-site valence configuration interaction model, we reveal the diradical character (y) dependences of the third-harmonic generation (THG) spectra of singlet diradicaloids, which are described by the phot...

    Masayoshi Nakano, Benoît Champagne in Theoretical Chemistry Accounts (2015)

  4. Article

    Erratum to: (Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers

    Masayoshi Nakano, Hitoshi Fukui, Takuya Minami… in Theoretical Chemistry Accounts (2011)

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    Article

    (Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers

    We have developed a method for analyzing the (hyper)polarizabilities of open-shell molecular systems. This method employs the (hyper)polarizability densities based on the natural orbitals and occupation number...

    Masayoshi Nakano, Hitoshi Fukui, Takuya Minami… in Theoretical Chemistry Accounts (2011)

  6. No Access

    Article

    Theoretical Study on Open-Shell Nonlinear Optical Systems

    The static second hyperpolarizabilities (γ) of open-shell organic nonlinear optical (NLO) systems composed of singlet diradical molecules are investigated using ab initio molecular orbital (MO) and density fun...

    Masayoshi Nakano, Ryohei Kishi, Nozomi Nakagawa… in MRS Online Proceedings Library (2004)