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Developing force fields when experimental data is sparse: AMBER/GAFF-compatible parameters for inorganic and alkyl oxoanions
2017
Physical Chemistry, Chemical Physics - PCCP
Preserved Fulltext
A hybrid approach using ab initio simulations and experimental data yielding reliable, internally consistent parameters for ion–water and anion–cation interactions.
doi:10.1039/c7cp02557b
pmid:28731091
fatcat:26da2uareng45p3uaqepsqfx4m