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Results: 5

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.

Acta Crystallogr B. 2011 Dec;67(Pt 6):535-51. doi: 10.1107/S0108768111042868. Epub 2011 Nov 17.

PMID:
22101543
[PubMed - indexed for MEDLINE]
Free PMC Article
2.

From computational discovery to experimental characterization of a high hole mobility organic crystal.

Sokolov AN, Atahan-Evrenk S, Mondal R, Akkerman HB, Sánchez-Carrera RS, Granados-Focil S, Schrier J, Mannsfeld SC, Zoombelt AP, Bao Z, Aspuru-Guzik A.

Nat Commun. 2011 Aug 16;2:437. doi: 10.1038/ncomms1451.

PMID:
21847111
[PubMed]
Free PMC Article
3.

Which, if any, hydrates will crystallise? Predicting hydrate formation of two dihydroxybenzoic acids.

Braun DE, Karamertzanis PG, Price SL.

Chem Commun (Camb). 2011 May 21;47(19):5443-5. doi: 10.1039/c1cc10762c. Epub 2011 Apr 8.

PMID:
21475750
[PubMed]
Free PMC Article
4.

Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations.

van de Streek J, Neumann MA.

Acta Crystallogr B. 2010 Oct;66(Pt 5):544-58. doi: 10.1107/S0108768110031873. Epub 2010 Sep 11.

PMID:
20841921
[PubMed]
Free PMC Article
5.

Unmasking a third polymorph of a benchmark crystal-structure-prediction compound.

Roy S, Matzger AJ.

Angew Chem Int Ed Engl. 2009;48(45):8505-8. doi: 10.1002/anie.200903285. No abstract available.

PMID:
19774578
[PubMed - indexed for MEDLINE]
Free PMC Article

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