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Journal Abstract Search

335 related items for PubMed ID: 17396181

  • 1. A strategy for predicting the crystal structures of flexible molecules: the polymorphism of phenobarbital.
    Day GM, S Motherwell WD, Jones W.
    Phys Chem Chem Phys; 2007 Apr 14; 9(14):1693-704. PubMed ID: 17396181
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  • 2. Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam.
    Nowell H, Price SL.
    Acta Crystallogr B; 2005 Oct 14; 61(Pt 5):558-68. PubMed ID: 16186656
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  • 5. Conformational polymorphism in organic crystals.
    Nangia A.
    Acc Chem Res; 2008 May 14; 41(5):595-604. PubMed ID: 18348538
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  • 6. From crystal structure prediction to polymorph prediction: interpreting the crystal energy landscape.
    Price SL.
    Phys Chem Chem Phys; 2008 Apr 21; 10(15):1996-2009. PubMed ID: 18688351
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  • 8. Computed crystal energy landscapes for understanding and predicting organic crystal structures and polymorphism.
    Price SS.
    Acc Chem Res; 2009 Jan 20; 42(1):117-26. PubMed ID: 18925751
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  • 9. Tailor-made force fields for crystal-structure prediction.
    Neumann MA.
    J Phys Chem B; 2008 Aug 14; 112(32):9810-29. PubMed ID: 18642947
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  • 10. Crystallization force--a density functional theory concept for revealing intermolecular interactions and molecular packing in organic crystals.
    Li T, Ayers PW, Liu S, Swadley MJ, Aubrey-Medendorp C.
    Chemistry; 2009 Aug 14; 15(2):361-71. PubMed ID: 19034948
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  • 12. Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials.
    Price SL, Leslie M, Welch GW, Habgood M, Price LS, Karamertzanis PG, Day GM.
    Phys Chem Chem Phys; 2010 Aug 14; 12(30):8478-90. PubMed ID: 20607186
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  • 13. 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.
    Acta Crystallogr B; 2009 Apr 14; 65(Pt 2):107-25. PubMed ID: 19299868
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  • 18. Conformational analysis of arginine in gas phase--a strategy for scanning the potential energy surface effectively.
    Schlund S, Müller R, Grassmann C, Engels B.
    J Comput Chem; 2008 Feb 14; 29(3):407-15. PubMed ID: 17631648
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  • 19. Electric field-derived point charges to mimic the electrostatics in molecular crystals.
    Whitten AE, McKinnon JJ, Spackman MA.
    J Comput Chem; 2006 Jul 30; 27(10):1063-70. PubMed ID: 16685714
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