Anhydrous Calcium Oxalate Polymorphism: A Combined Computational and Synchrotron X-ray Diffraction Study
Four possible models for anhydrous calcium oxalate (COA) polymorphs have been investigated through ab initio quantum mechanical methods. Their structural properties, infrared and Raman spectra, and thermodynamic stability in the range of 0–800 K have been analyzed and compared. Along with the known...
| Main Authors: | , , , , , |
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| Format: | Journal Article |
| Published: |
American Chemical Society
2016
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| Online Access: | http://purl.org/au-research/grants/arc/DE160100237 http://hdl.handle.net/20.500.11937/43966 |