Ab initio prediction of the polymorphic structures of pyrazinamide: A validation study

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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Bibliographic Details
Main Authors: David Stephen Arputhara, Nidhin P.V., Srinivasan P.
Format: Article
Language:English
Published: Serbian Chemical Society 2016-01-01
Series:Journal of the Serbian Chemical Society
Subjects:
Ab initio crystal structure prediction
polymorphs
PES scan
Lattice energy minimisation
Hirshfeld surface
Online Access:http://www.doiserbia.nb.rs/img/doi/0352-5139/2016/0352-51391600046D.pdf

Internet

http://www.doiserbia.nb.rs/img/doi/0352-5139/2016/0352-51391600046D.pdf

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