Modeling the interactions between polyox
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Blandine Courcot; Adam J. Bridgeman
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Article
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2011
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John Wiley and Sons
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English
β 438 KB
## Abstract To develop a force field suitable both for polyoxometalates (POMs) and organic cations, the Merck molecular force field 94x (MMFF94x) has been selected to describe the counterions used in POMs synthesis and has been combined with our force field optimized for typeβII POMs with electrost