Nidhin, Pallipurath Veleelath, Department of Physics, Sri Shakthi Institute of Engineering and Technology, Coimbatore, India

• Journal of the Serbian Chemical Society Vol. 81 No. 7 (2016) - Theoretical Chemistry
  Ab initio prediction of the polymorphic structures of pyrazinamide – A validation study
  Abstract  PDF (3,944 kB)  cover letter  Fig. 1. Pyrazinamide molecule with the flexible terminal torsion angle  Fig. 2. Graph of Energy difference Vs torsion angle N(3)–C(2)–C(1)–N(1).  Fig. 3. The crystal energy landscape showing all the possible predicted stable crystal structures of Pyrazinamide molecule along with minimised experimental  polymorph  Fig. 4. Overlay of the predicted and experimental structure ( polymorph) of Pyrazinamide  Fig. 5. (a) 2D finger print short contact plot of experimental  polymorph with 100% contribution of all atoms to the Hirshfeld surface (b) resolved N•••H/H•••N interactions (c) resolved O•••H/H•••O interactions  Fig. 6. (a) 2D finger print short contact plot of theoretically predicted polymorph, Str.7, with 100% contribution of all atoms to the Hirshfeld surface (b) resolved N•••H/H•••N interactions (c) resolved O•••H/H•••O interactions  Response to Reviewers  Response to Reviewers  correctedfig_1_PES_Scan  correctedfig_2  correctedfig_3_Overlay of (1) Str8 [blue] with experimental form [green] (2) Str20 [blue] with experimental form [green] and (3) Str99 [blue] with experimental form [green].  correctedfig_4  correctedfig_5  correctedfig_6  correctedfig_7