Structure determination from unindexed powder data from scratch by a global optimization approach using pattern comparison based on cross-correlation functions
A method of ab initio crystal structure determination from powder diffraction data for organic and metal-organic compounds, which does not require prior indexing of the powder pattern, has been developed. Only a reasonable molecular geometry is required, needing knowledge of neither unit-cell parame...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
NLM (Medline)
2022
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| Subjects: | |
| Online Access: | View Fulltext in Publisher |