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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: schmidt mu. 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 prediction of small organic molecules: a second blind test.
Motherwell WD, Ammon HL, Dunitz JD, Dzyabchenko A, Erk P, Gavezzotti A, Hofmann DW, Leusen FJ, Lommerse JP, Mooij WT, Price SL, Scheraga H, Schweizer B, Schmidt MU, van Eijck BP, Verwer P, Williams DE. Motherwell WD, et al. Among authors: schmidt mu. Acta Crystallogr B. 2002 Aug;58(Pt 4):647-61. doi: 10.1107/s0108768102005669. Epub 2002 Jul 30. Acta Crystallogr B. 2002. PMID: 12149555
Electron diffraction, X-ray powder diffraction and pair-distribution-function analyses to determine the crystal structures of Pigment Yellow 213, C23H21N5O9.
Schmidt MU, Brühne S, Wolf AK, Rech A, Brüning J, Alig E, Fink L, Buchsbaum C, Glinnemann J, van de Streek J, Gozzo F, Brunelli M, Stowasser F, Gorelik T, Mugnaioli E, Kolb U. Schmidt MU, et al. Acta Crystallogr B. 2009 Apr;65(Pt 2):189-99. doi: 10.1107/S0108768109003759. Epub 2009 Mar 16. Acta Crystallogr B. 2009. PMID: 19299875
SiBr4--prediction and determination of crystal structures.
Wolf AK, Glinnemann J, Schmidt MU, Tong J, Dinnebier RE, Simon A, Köhler J. Wolf AK, et al. Among authors: schmidt mu. Acta Crystallogr B. 2009 Jun;65(Pt 3):342-9. doi: 10.1107/S0108768109012051. Epub 2009 May 19. Acta Crystallogr B. 2009. PMID: 19461144
74 results