Testing recent charge-on-spring type polarizable water models. I. Melting temperature and ice properties

We determined the freezing point of eight molecular models of water. All models use the charge-on-spring (COS) method to express polarization. The studied models were the COS/G2, COS/G3 [H. Yu and W. F. van Gunsteren, J. Chem. Phys. 121, 9549 (2004)], the COS/B2 [H. Yu, T. Hansson, and W. F. van Gun...

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Veröffentlicht in:	The Journal of chemical physics 2012-11, Vol.137 (19), p.194102-194102
Hauptverfasser:	Kiss, Péter T, Bertsyk, Péter, Baranyai, András
Format:	Artikel
Sprache:	eng
Schlagworte:	Density Freezing point Gibbs-Helmholtz equations Mathematical models Melting points Polarization Reference systems Water
Online-Zugang:	Volltext
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