Molecular Modelling of Ionic Liquids: Situations When Charge Scaling Seems Insufficient.

Molecules · 2023 · PMC9865557 · PMID 36677859

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quite significantno p-value reported

For highly charged species, the charge transfer and polarization effects could be quite significant and atomic charges derived from gas-phase calculations of isolated molecules produce too strong/intensive inter-molecular packing, triggering significant differences between the simulation outcome and the experimental observation [ 42 , 43 , 44 , 45 , 46 ].

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