Crystal Structure Prediction and Isostructurality of Three Small Molecule
No === A crystal structure prediction (CSP) study of three small, rigid and structurally related organic compounds (differing only in the position and number of methyl groups) is presented. A tailor-made force field (TMFF; a non-transferable force field specific for each molecule) was constructed wi...
| Main Authors: | , , |
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| Language: | en |
| Published: |
2010
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| Subjects: | |
| Online Access: | http://hdl.handle.net/10454/4626 |