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...
| Main Authors: | , , , , , , |
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| Format: | Journal Article |
| Published: |
The Royal Society of Chemistry
2008
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| Online Access: | http://hdl.handle.net/20.500.11937/46382 |