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Page 1
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: desiraju gr. 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.
Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test.
Day GM, Cooper TG, Cruz-Cabeza AJ, Hejczyk KE, Ammon HL, Boerrigter SX, Tan JS, Della Valle RG, Venuti E, Jose J, Gadre SR, Desiraju GR, Thakur TS, van Eijck BP, Facelli JC, Bazterra VE, Ferraro MB, Hofmann DW, Neumann MA, Leusen FJ, Kendrick J, Price SL, Misquitta AJ, Karamertzanis PG, Welch GW, Scheraga HA, Arnautova YA, Schmidt MU, van de Streek J, Wolf AK, Schweizer B. Day GM, et al. Among authors: desiraju gr. Acta Crystallogr B. 2009 Apr;65(Pt 2):107-25. doi: 10.1107/S0108768109004066. Epub 2009 Mar 16. Acta Crystallogr B. 2009. PMID: 19299868
Crystal structure and prediction.
Thakur TS, Dubey R, Desiraju GR. Thakur TS, et al. Among authors: desiraju gr. 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
Quinoxaline: Z' = 1 form.
Ranganathan S, Mahapatra S, Thakur TS, Desiraju GR. Ranganathan S, et al. Among authors: desiraju gr. 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.
Approaches to crystal structure landscape exploration.
Desiraju GR. Desiraju GR. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2017 Oct 1;73(Pt 5):775-778. doi: 10.1107/S205252061700960X. Epub 2017 Aug 2. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2017. PMID: 28980980
1,2,3-Trifluoro-benzene.
Kirchner MT, Bläser D, Boese R, Thakur TS, Desiraju GR. Kirchner MT, et al. Among authors: desiraju gr. Acta Crystallogr Sect E Struct Rep Online. 2009 Oct 7;65(Pt 11):o2670. doi: 10.1107/S1600536809038975. Acta Crystallogr Sect E Struct Rep Online. 2009. PMID: 21578279 Free PMC article.
1,3-Difluoro-benzene.
Kirchner MT, Bläser D, Boese R, Thakur TS, Desiraju GR. Kirchner MT, et al. Among authors: desiraju gr. Acta Crystallogr Sect E Struct Rep Online. 2009 Oct 7;65(Pt 11):o2668-9. doi: 10.1107/S1600536809038987. Acta Crystallogr Sect E Struct Rep Online. 2009. PMID: 21578278 Free PMC article.
145 results