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Crystal structure and prediction.
Thakur TS, Dubey R, Desiraju GR. Thakur TS, et al. Annu Rev Phys Chem. 2015 Apr;66:21-42. doi: 10.1146/annurev-physchem-040214-121452. Epub 2014 Nov 19. Annu Rev Phys Chem. 2015. PMID: 25422850
Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions.
Hathwar VR, Thakur TS, Dubey R, Pavan MS, Row TN, Desiraju GR. Hathwar VR, et al. Among authors: thakur ts. J Phys Chem A. 2011 Nov 17;115(45):12852-63. doi: 10.1021/jp2039866. Epub 2011 Aug 3. J Phys Chem A. 2011. PMID: 21809890
Quinoxaline: Z' = 1 form.
Ranganathan S, Mahapatra S, Thakur TS, Desiraju GR. Ranganathan S, et al. Among authors: thakur ts. Acta Crystallogr Sect E Struct Rep Online. 2010 Oct 9;66(Pt 11):o2789. doi: 10.1107/S1600536810039905. Acta Crystallogr Sect E Struct Rep Online. 2010. PMID: 21588986 Free PMC article.
Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test.
Bardwell DA, Adjiman CS, Arnautova YA, Bartashevich E, Boerrigter SX, Braun DE, Cruz-Cabeza AJ, Day GM, Della Valle RG, Desiraju GR, van Eijck BP, Facelli JC, Ferraro MB, Grillo D, Habgood M, Hofmann DW, Hofmann F, Jose KV, Karamertzanis PG, Kazantsev AV, Kendrick J, Kuleshova LN, Leusen FJ, Maleev AV, Misquitta AJ, Mohamed S, Needs RJ, Neumann MA, Nikylov D, Orendt AM, Pal R, Pantelides CC, Pickard CJ, Price LS, Price SL, Scheraga HA, van de Streek J, Thakur TS, Tiwari S, Venuti E, Zhitkov IK. Bardwell DA, et al. Among authors: thakur ts. Acta Crystallogr B. 2011 Dec;67(Pt 6):535-51. doi: 10.1107/S0108768111042868. Epub 2011 Nov 17. Acta Crystallogr B. 2011. PMID: 22101543 Free PMC article.
31 results