A study of the high-pressure polymorphs of L-serine using Ab initio structures and PIXEL calculations

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A study of the high-pressure polymorphs of L-serine using Ab initio structures and PIXEL calculations

Polymorphs of L-serine have been studied using ab initio density functional theory for pressures up to8.1 GPa. The SIESTA code was used to perform geometry optimisations starting from the coordinatesderived from high-pressure neutron powder diffraction. Between 0 and 8.1 GPa two phase transitionsocc...

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Bibliographic Details
Main Authors:	Wood, P., Francis, D., Marshall, W., Moggach, S., Parsons, S., Pidcock, E., Rohl, Andrew
Format:	Journal Article
Published:	The Royal Society of Chemistry 2008
Online Access:	http://hdl.handle.net/20.500.11937/46382

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