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Two new polymorphs of cis-perinone: crystal structures, physical and electric properties.
Zherebtsov DA, Schmidt MU, Niewa R, Sakthidharan CP, Podgornov FV, Matveychuk YV, Nayfert SA, Polozov MA, Ivashevskaya SN, Stash AI, Chen YS, Zhivulin DE, Zhivulin VE, Merzlov SV, Bartashevich EV, Avdin VV, Hsu HS, Guo FW. Zherebtsov DA, et al. Among authors: schmidt mu. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2019 Jun 1;75(Pt 3):384-392. doi: 10.1107/S2052520619003287. Epub 2019 May 22. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2019. PMID: 32830660
A third blind test of crystal structure prediction.
Day GM, Motherwell WD, Ammon HL, Boerrigter SX, Della Valle RG, Venuti E, Dzyabchenko A, Dunitz JD, Schweizer B, van Eijck BP, Erk P, Facelli JC, Bazterra VE, Ferraro MB, Hofmann DW, Leusen FJ, Liang C, Pantelides CC, Karamertzanis PG, Price SL, Lewis TC, Nowell H, Torrisi A, Scheraga HA, Arnautova YA, Schmidt MU, Verwer P. Day GM, et al. Among authors: schmidt mu. Acta Crystallogr B. 2005 Oct;61(Pt 5):511-27. doi: 10.1107/S0108768105016563. Epub 2005 Sep 23. Acta Crystallogr B. 2005. PMID: 16186652
A test of crystal structure prediction of small organic molecules.
Lommerse JP, Motherwell WD, Ammon HL, Dunitz JD, Gavezzotti A, Hofmann DW, Leusen FJ, Mooij WT, Price SL, Schweizer B, Schmidt MU, van Eijck BP, Verwer P, Williams DE. Lommerse JP, et al. Among authors: schmidt mu. Acta Crystallogr B. 2000 Aug;56(Pt 4):697-714. doi: 10.1107/s0108768100004584. Acta Crystallogr B. 2000. PMID: 10944263
Ambiguous structure determination from powder data: four different structural models of 4,11-di-fluoro-quinacridone with similar X-ray powder patterns, fit to the PDF, SSNMR and DFT-D.
Schlesinger C, Fitterer A, Buchsbaum C, Habermehl S, Chierotti MR, Nervi C, Schmidt MU. Schlesinger C, et al. Among authors: schmidt mu. IUCrJ. 2022 May 14;9(Pt 4):406-424. doi: 10.1107/S2052252522004237. eCollection 2022 Jul 1. IUCrJ. 2022. PMID: 35844476 Free PMC article.
Structure determination from unindexed powder data from scratch by a global optimization approach using pattern comparison based on cross-correlation functions.
Habermehl S, Schlesinger C, Schmidt MU. Habermehl S, et al. Among authors: schmidt mu. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2022 Apr 1;78(Pt 2):195-213. doi: 10.1107/S2052520622001500. Epub 2022 Mar 16. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2022. PMID: 35411858 Free PMC article.
74 results