The Use of Anisotropic Potentials in Modeling Water and Free Energies of Hydration

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The Use of Anisotropic Potentials in Modeling Water and Free Energies of Hydration

We propose a novel, anisotropic rigid-body intermolecular potential model to predict the properties of water and the hydration free energies of neutral organic solutes. The electrostatic interactions of water and the solutes are modeled using atomic multipole moments up to hexadecapole; these are ob...

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Bibliographic Details
Main Authors:	Karamertzanis, P., Raiteri, Paolo, Galindo, A.
Format:	Journal Article
Published:	American Chemical Society 2010
Online Access:	http://hdl.handle.net/20.500.11937/35168

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