Calculating Entropies of Large Molecules in Aqueous Phase

Entropy benchmarking of different sized molecules in aqueous phase is carried out for known solvation models, where we compare geometry and solvation cavity packing parameters, which allows us to improve the accuracy of the obtained entropy values using empirical corrections. A comparison of solvati...

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Veröffentlicht in:	Journal of chemical theory and computation 2021-12, Vol.17 (12), p.7753-7771
Hauptverfasser:	Conquest, Oliver J, Roman, Tanglaw, Marianov, Aleksei, Kochubei, Alena, Jiang, Yijao, Stampfl, Catherine
Format:	Artikel
Sprache:	eng
Schlagworte:	Benchmarks Cavitation Entropy Solvation Thermodynamics
Online-Zugang:	Volltext
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