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Items: 1 to 20 of 108

1.

Predicted and experimental crystal structures of ethyl-tert-butyl ether.

Hammer SM, Alig E, Fink L, Schmidt MU.

Acta Crystallogr B. 2011 Apr;67(Pt 2):155-62. doi: 10.1107/S0108768111001169. Epub 2011 Feb 19.

PMID:
21422614
2.

Predicted crystal structures of tetramethylsilane and tetramethylgermane and an experimental low-temperature structure of tetramethylsilane.

Wolf AK, Glinnemann J, Fink L, Alig E, Bolte M, Schmidt MU.

Acta Crystallogr B. 2010 Apr;66(Pt 2):229-36. doi: 10.1107/S0108768110003423. Epub 2010 Mar 16.

PMID:
20305357
3.

SiBr4--prediction and determination of crystal structures.

Wolf AK, Glinnemann J, Schmidt MU, Tong J, Dinnebier RE, Simon A, Köhler J.

Acta Crystallogr B. 2009 Jun;65(Pt 3):342-9. doi: 10.1107/S0108768109012051. Epub 2009 May 19.

PMID:
19461144
4.

Experimental and predicted crystal structures of Pigment Red 168 and other dihalogenated anthanthrones.

Schmidt MU, Paulus EF, Rademacher N, Day GM.

Acta Crystallogr B. 2010 Oct;66(Pt 5):515-26. doi: 10.1107/S0108768110028247. Epub 2010 Sep 11.

PMID:
20841919
5.

Predictability of the polymorphs of small organic compounds: crystal structure predictions of four benchmark blind test molecules.

Chan HC, Kendrick J, Leusen FJ.

Phys Chem Chem Phys. 2011 Dec 7;13(45):20361-70. doi: 10.1039/c1cp22169h. Epub 2011 Oct 13.

PMID:
21993855
6.

Characterization of complicated new polymorphs of chlorothalonil by X-ray diffraction and computer crystal structure prediction.

Tremayne M, Grice L, Pyatt JC, Seaton CC, Kariuki BM, Tsui HH, Price SL, Cherryman JC.

J Am Chem Soc. 2004 Jun 9;126(22):7071-81.

PMID:
15174878
7.

Order-disorder phenomena determined by high-resolution powder diffraction: the structures of tetrakis(trimethylsilyl)methane C

Dinnebier RE, Dollase WA, Helluy X, Kümmerlen J, Sebald A, Schmidt MU, Pagola S, Stephens PW, van Smaalen S.

Acta Crystallogr B. 1999 Dec 1;55(Pt 6):1014-1029.

PMID:
10927444
8.

Crystal engineering on industrial diaryl pigments using lattice energy minimizations and X-ray powder diffraction.

Schmidt MU, Dinnebier RE, Kalkhof H.

J Phys Chem B. 2007 Aug 23;111(33):9722-32. Epub 2007 Aug 2.

PMID:
17672490
9.

Molecular Structures of the Heavier Alkali Metal Salts of Supermesitylphosphane: A Systematic Investigation.

Rabe GW, Heise H, Yap GP, Liable-Sands LM, Guzei IA, Rheingold AL.

Inorg Chem. 1998 Aug 24;37(17):4235-4245.

PMID:
11670558
10.

X-ray powder diffraction structure determination of gamma-butyrolactone at 180 K: phase-problem solution from the lattice energy minimization with two independent molecules.

Papoular RJ, Allouchi H, Chagnes A, Dzyabchenko A, Carré B, Lemordant D, Agafonov V.

Acta Crystallogr B. 2005 Jun;61(Pt 3):312-20. Epub 2005 May 13.

PMID:
15914896
11.
12.

Crystal structure prediction and isostructurality of three small organic halogen compounds.

Asmadi A, Kendrick J, Leusen FJ.

Phys Chem Chem Phys. 2010 Aug 14;12(30):8571-9. doi: 10.1039/c003971c. Epub 2010 Jun 8.

PMID:
20532368
13.

Revisiting the blind tests in crystal structure prediction: accurate energy ranking of molecular crystals.

Asmadi A, Neumann MA, Kendrick J, Girard P, Perrin MA, Leusen FJ.

J Phys Chem B. 2009 Dec 24;113(51):16303-13. doi: 10.1021/jp906971h.

PMID:
19950907
14.

influence of the molecular structures on the high-pressure and low-temperature phase transitions of plastic crystals.

Wunschel M, Dinnebier RE, Carlson S, Bernatowicz P, van Smaalen S.

Acta Crystallogr B. 2003 Feb;59(Pt 1):60-71. Epub 2003 Jan 28.

PMID:
12554973
15.

Crystal structure prediction and isostructurality of three small molecules.

Asmadi A, Kendrick J, Leusen FJ.

Chemistry. 2010 Nov 8;16(42):12701-9. doi: 10.1002/chem.200903227.

PMID:
20857394
18.

Metastable beta-phase of benzophenone: independent structure determinations via X-ray powder diffraction and single crystal studies

Kutzke H, Klapper H, Hammond RB, Roberts KJ.

Acta Crystallogr B. 2000 Jun;56 (Pt 3):486-96.

PMID:
10877357
20.

Determination of the structure of the violet pigment C22H12Cl2N6O4 from a non-indexed X-ray powder diagram.

Schmidt MU, Ermrich M, Dinnebier RE.

Acta Crystallogr B. 2005 Feb;61(Pt 1):37-45. Epub 2005 Jan 19.

PMID:
15659856

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