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Ab initio prediction of the polymorphic structures of pyrazinamide: A validation study
A validation study to predict the possible stable polymorphs of Pyrazinamide within a low energy conformational region of the flexible torsion angle was made through a potential energy surface (PES) scan by gas phase optimisation using the MP2/6-31G(d,p) method. Hypothetical crystal structu...
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| 主要な著者: | , , |
|---|---|
| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
Serbian Chemical Society
2016-01-01
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| シリーズ: | Journal of the Serbian Chemical Society |
| 主題: | |
| オンライン･アクセス: | http://www.doiserbia.nb.rs/img/doi/0352-5139/2016/0352-51391600046D.pdf |
| タグ: |
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