2023
DOI: 10.1039/d2cp04972d
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Computation of entropy values for non-electrolyte solute molecules in solution based on semi-empirical corrections to a polarized continuum model

Abstract: A simple heuristic model was developed for estimating the entropy of a solute molecule in an ideal solution based on quantum mechanical calculations with polarizable continuum models (QM/PCMs). A translational...

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References 46 publications
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