Investigating the Polymorphism in PR179: a Combined Crystal Structure Prediction and Metadynamics Study

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Investigating the Polymorphism in PR179: a Combined Crystal Structure Prediction and Metadynamics Study

The polymorphism of an industrial important pigment (PR179) was studied with a combination of standard crystal structure prediction and metadynamics. The former provided a starting set of candidate polymorphs whose structural and thermal stability were then probed by metadynamics. Moreover, metadyna...

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Bibliographic Details
Main Authors:	Zykova-Timan, T., Raiteri, Paolo, Parrinello, M.
Format:	Journal Article
Published:	American Chemical Society 2008
Online Access:	http://hdl.handle.net/20.500.11937/7682

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