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- W2014529726 abstract "The molecular and electronic structure of the spherical Keplerates [{(MoVI)MoVI5O21}12(MoV2O4)30]12− (Mo132) and [{(WVI)WVI5O21}12(MoV2O4)30]12− (W72Mo60) has been determined, for the first time, using first-principles density functional theory (DFT) based methods including solvent effects. Computed geometric parameters are in very good agreement with X-ray data, whereas the electronic structure reveals the archetypal nature of polyoxometalates." @default.
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- W2014529726 date "2012-01-01" @default.
- W2014529726 modified "2023-10-06" @default.
- W2014529726 title "On the electronic structure of giant polyoxometalates: Mo132vs. W72Mo60" @default.
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- W2014529726 doi "https://doi.org/10.1039/c2dt30737e" @default.
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