Explicit solvation thermodynamics in ionic solution: extending grid inhomogeneous solvation theory to solvation free energy of salt-water mixtures.

J Comput Aided Mol Des · 2022 · PMC8907097 · PMID 35031880

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We note that this does not take rotational contributions into account, which are likely to be significant for the water–water entropy, due to the high anisotropy of water.

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