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204 related items for PubMed ID: 20857394

  • 1. Crystal structure prediction and isostructurality of three small molecules.
    Asmadi A, Kendrick J, Leusen FJ.
    Chemistry; 2010 Nov 08; 16(42):12701-9. PubMed ID: 20857394
    [Abstract] [Full Text] [Related]

  • 2. 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. PubMed ID: 20532368
    [Abstract] [Full Text] [Related]

  • 3. Tailor-made force fields for crystal-structure prediction.
    Neumann MA.
    J Phys Chem B; 2008 Aug 14; 112(32):9810-29. PubMed ID: 18642947
    [Abstract] [Full Text] [Related]

  • 4. 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. PubMed ID: 19950907
    [Abstract] [Full Text] [Related]

  • 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 07; 13(45):20361-70. PubMed ID: 21993855
    [Abstract] [Full Text] [Related]

  • 6. Comparing hypothetical structures generated in the third Cambridge blind test of crystal structure prediction.
    van Eijck BP.
    Acta Crystallogr B; 2005 Oct 07; 61(Pt 5):528-35. PubMed ID: 16186653
    [Abstract] [Full Text] [Related]

  • 7. 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.
    Acta Crystallogr B; 2005 Oct 07; 61(Pt 5):511-27. PubMed ID: 16186652
    [Abstract] [Full Text] [Related]

  • 8. A new force field (ECEPP-05) for peptides, proteins, and organic molecules.
    Arnautova YA, Jagielska A, Scheraga HA.
    J Phys Chem B; 2006 Mar 16; 110(10):5025-44. PubMed ID: 16526746
    [Abstract] [Full Text] [Related]

  • 9. 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
    [Abstract] [Full Text] [Related]

  • 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 Apr 14; 15(2):361-71. PubMed ID: 19034948
    [Abstract] [Full Text] [Related]

  • 11. 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
    [Abstract] [Full Text] [Related]

  • 12. Blind crystal structure prediction of a novel second polymorph of 1-hydroxy-7-azabenzotriazole.
    Nowell H, Frampton CS, Waite J, Price SL.
    Acta Crystallogr B; 2006 Aug 14; 62(Pt 4):642-50. PubMed ID: 16840814
    [Abstract] [Full Text] [Related]

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  • 17. Polymorphism in molecular solids: an extraordinary system of red, orange, and yellow crystals.
    Yu L.
    Acc Chem Res; 2010 Sep 21; 43(9):1257-66. PubMed ID: 20560545
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  • 19. An approach to developing a force field for molecular simulation of martensitic phase transitions between phases with subtle differences in energy and structure.
    Tuble SC, Anwar J, Gale JD.
    J Am Chem Soc; 2004 Jan 14; 126(1):396-405. PubMed ID: 14709107
    [Abstract] [Full Text] [Related]

  • 20. Knowledge-based model of hydrogen-bonding propensity in organic crystals.
    Galek PT, Fábián L, Motherwell WD, Allen FH, Feeder N.
    Acta Crystallogr B; 2007 Oct 14; 63(Pt 5):768-82. PubMed ID: 17873446
    [Abstract] [Full Text] [Related]

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