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Cover Image, Volume 35, Issue 28
Publication year - 2014
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23750
Subject(s) - valency , cover (algebra) , citation , divalent , ion , computer science , chemistry , image (mathematics) , information retrieval , library science , philosophy , artificial intelligence , organic chemistry , linguistics , mechanical engineering , engineering
On page 2070 (DOI: 10.1002/jcc.23733 ), Martin Andersson and Susan L. S. Stipp report the prediction of the free energy of hydration for 40 mono‐ and multivalent cations and anions using density functional theory and the implicit solvent model COSMO‐RS. No significant systematic errors for mono‐ and divalent ions are found, whereas higher valency ions show systematic deviations. These results suggest that COSMO‐RS is an efficient screening method in ligand exchange reactions, for example, due to the low computational cost. The ions shown on the cover arePO 4 3 − , OH − , PtCl 6 2 − , Cl − , HCO 3 − , Na ( H 2 O ) 6 + , Ca ( H 2 O ) 6 2 + , Al ( H 2 O ) 6 3 + and Zr ( H 2 O ) 6 4 + .