Physico-chemical features of aluminum hydroxides as modeled with 2 the hybrid B3LYP functional and localized basis functions

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Physico-chemical features of aluminum hydroxides as modeled with 2 the hybrid B3LYP functional and localized basis functions

Aluminum hydroxides (a family of seven compounds) are key raw materials in the aluminum industry, and indeed an extremely large variety of experiments and simulations was performed in the last 50 years on this class of materials. However, many of their properties still remain a matter of debate, as...

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Bibliographic Details
Main Authors:	Demichelis, Raffaella, Noel, Y., Ugliengo, P., Zicovich-Wilson, C., Dovesi, R.
Format:	Journal Article
Published:	American Chemical Society 2011
Online Access:	http://hdl.handle.net/20.500.11937/11875

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