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Journal Abstract Search

225 related items for PubMed ID: 18341322

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

  • 22. Potential energy surface and unimolecular dynamics of stretched n-butane.
    Lourderaj U, McAfee JL, Hase WL.
    J Chem Phys; 2008 Sep 07; 129(9):094701. PubMed ID: 19044880
    [Abstract] [Full Text] [Related]

  • 23. 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 07; 66(Pt 5):515-26. PubMed ID: 20841919
    [Abstract] [Full Text] [Related]

  • 24. Metadynamics as a tool for exploring free energy landscapes of chemical reactions.
    Ensing B, De Vivo M, Liu Z, Moore P, Klein ML.
    Acc Chem Res; 2006 Feb 07; 39(2):73-81. PubMed ID: 16489726
    [Abstract] [Full Text] [Related]

  • 25. A minima hopping study of all-atom protein folding and structure prediction.
    Roy S, Goedecker S, Field MJ, Penev E.
    J Phys Chem B; 2009 May 21; 113(20):7315-21. PubMed ID: 19391598
    [Abstract] [Full Text] [Related]

  • 26. X-ray diffraction and packing analysis on vintage crystals: Wilhelm Koerner's nitrobenzene derivatives from the School of Agricultural Sciences in Milano.
    Demartin F, Filippini G, Gavezzotti A, Rizzato S.
    Acta Crystallogr B; 2004 Oct 21; 60(Pt 5):609-20. PubMed ID: 15367796
    [Abstract] [Full Text] [Related]

  • 27. Potential energy and free energy landscapes.
    Wales DJ, Bogdan TV.
    J Phys Chem B; 2006 Oct 26; 110(42):20765-76. PubMed ID: 17048885
    [Abstract] [Full Text] [Related]

  • 28. Charge density and electrostatic potential analyses in paracetamol.
    Bouhmaida N, Bonhomme F, Guillot B, Jelsch C, Ghermani NE.
    Acta Crystallogr B; 2009 Jun 26; 65(Pt 3):363-74. PubMed ID: 19461147
    [Abstract] [Full Text] [Related]

  • 29. Free energy landscape analysis of two-dimensional dipolar solvent model at temperatures below and above the rotational freezing point.
    Suzuki Y, Tanimura Y.
    J Chem Phys; 2006 Mar 28; 124(12):124508. PubMed ID: 16599698
    [Abstract] [Full Text] [Related]

  • 30. 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. PubMed ID: 17672490
    [Abstract] [Full Text] [Related]

  • 31. Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphs.
    Karamertzanis PG, Day GM, Welch GW, Kendrick J, Leusen FJ, Neumann MA, Price SL.
    J Chem Phys; 2008 Jun 28; 128(24):244708. PubMed ID: 18601366
    [Abstract] [Full Text] [Related]

  • 32. Structural changes induced by lattice-electron interactions: SiO2 stishovite and FeTiO3 ilmenite.
    Yamanaka T.
    J Synchrotron Radiat; 2005 Sep 28; 12(Pt 5):566-76. PubMed ID: 16120979
    [Abstract] [Full Text] [Related]

  • 33. [Can the local energy minimization refine the PDB structures of different resolution universally?].
    Godzi MG, Gromova AP, Oferkin IV, Mironov PV.
    Biofizika; 2009 Sep 28; 54(4):622-9. PubMed ID: 19795782
    [Abstract] [Full Text] [Related]

  • 34. Diffusion Monte Carlo simulations on uracil-water using an anisotropic atom-atom potential model.
    van Mourik T, Price SL, Clary DC.
    Faraday Discuss; 2001 Sep 28; (118):95-108; discussion 109-19. PubMed ID: 11605284
    [Abstract] [Full Text] [Related]

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  • 36. Exploring intramolecular reactions in complex systems with metadynamics: the case of the malonate anions.
    Asciutto E, Sagui C.
    J Phys Chem A; 2005 Sep 01; 109(34):7682-7. PubMed ID: 16834142
    [Abstract] [Full Text] [Related]

  • 37. Can the Formation of Pharmaceutical Cocrystals Be Computationally Predicted? 2. Crystal Structure Prediction.
    Karamertzanis PG, Kazantsev AV, Issa N, Welch GW, Adjiman CS, Pantelides CC, Price SL.
    J Chem Theory Comput; 2009 May 12; 5(5):1432-48. PubMed ID: 26609729
    [Abstract] [Full Text] [Related]

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  • 40. Do computed crystal structures of nonpolar molecules depend on the electrostatic interactions? The case of tetracene.
    Della Valle RG, Venuti E, Brillante A, Girlando A.
    J Phys Chem A; 2008 Feb 07; 112(5):1085-9. PubMed ID: 18197650
    [Abstract] [Full Text] [Related]

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