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- W2047668839 abstract "Abstract In analogy to the electrophilicity and the potentialphilicity, we define the chargephilicity and chargephobicity to describe the energetic response of a molecule to a change in its charge distribution. The chargephilicity captures the ‘best’ way to change the underlying charge distribution; the chargephobicity captures the ‘worst’ way to change the underlying charge distribution. The Coulomb potential induced by the linear-response function plays a very important role in this approach, analogous to the role of the hardness for the electrophilicity, the hardness kernel for the Fukui function, and the linear-response function for the potentialphilicity and potentialphobicity." @default.
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- W2047668839 date "2009-10-01" @default.
- W2047668839 modified "2023-09-27" @default.
- W2047668839 title "Chargephilicity and chargephobicity: Two new reactivity indicators for external potential changes from density functional reactivity theory" @default.
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- W2047668839 doi "https://doi.org/10.1016/j.cplett.2009.08.067" @default.
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