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  1. No Access

    Article

    Theoretical investigation of the superoxide anion free radical elimination by quercetin–metal complexes

    The elimination of superoxide anion free radical O 2 ·− by the complexes of quercetin and physiological metal ions has been investigated theoretically. It turn...

    Dongmei Luo, Yan Alexander Wang in Theoretical Chemistry Accounts (2018)

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    Chapter and Conference Paper

    Functional Derivatives and Differentiability in Density-Functional Theory

    Based on Lindgren and Salomonson’s analysis on Fréchet differentiability [Phys Rev A 67:056501 (2003)], we showed a specific variational path along which the Fréchet derivative of the Levy-Lieb functional does...

    ** **ang, Yan Alexander Wang in Concepts, Methods and Applications of Quan… (2018)

  3. No Access

    Chapter and Conference Paper

    Effective Bond-Strength Indicators

    To save time and computer resources, we made an attempt to design reasonable yet simple s to identify weak chemical bonds, instead of performing numerous, tedious calculations of individual bond dissociation ...

    Gui-**ang Wang, Yuzhe Stan Chen, Ya-Kun Chen… in Concepts, Methods and Applications of Quan… (2018)