Computational Insight into Calcium-Sulfate Ion Pair Formation

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Computational Insight into Calcium-Sulfate Ion Pair Formation

© 2017 American Chemical Society. The thermodynamics of ion pair formation between Ca 2+ and SO 4 2- has been studied using a rigid ion force field, the polarizable AMOEBA force field, and ab initio molecular dynamics simulation. The results obtained from the three methods are remarkably similar and...

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Bibliographic Details
Main Authors:	Byrne, E., Raiteri, Paolo, Gale, Julian
Format:	Journal Article
Published:	American Chemical Society 2017
Online Access:	http://purl.org/au-research/grants/arc/DP160100677 http://hdl.handle.net/20.500.11937/61786

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