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168 related items for PubMed ID: 23075614

  • 21. Structural analysis and multipole modelling of quercetin monohydrate--a quantitative and comparative study.
    Domagała S, Munshi P, Ahmed M, Guillot B, Jelsch C.
    Acta Crystallogr B; 2011 Feb; 67(Pt 1):63-78. PubMed ID: 21245542
    [Abstract] [Full Text] [Related]

  • 22. R-free factor and experimental charge-density analysis of 1-(2'-aminophenyl)-2-methyl-4-nitroimidazole: a crystal structure with Z' = 2.
    Paul A, Kubicki M, Jelsch C, Durand P, Lecomte C.
    Acta Crystallogr B; 2011 Aug; 67(Pt 4):365-78. PubMed ID: 21775815
    [Abstract] [Full Text] [Related]

  • 23. Experimental and theoretical charge density studies at subatomic resolution.
    Fischer A, Tiana D, Scherer W, Batke K, Eickerling G, Svendsen H, Bindzus N, Iversen BB.
    J Phys Chem A; 2011 Nov 17; 115(45):13061-71. PubMed ID: 21863852
    [Abstract] [Full Text] [Related]

  • 24. The charge density of urea from synchrotron diffraction data.
    Birkedal H, Madsen D, Mathiesen RH, Knudsen K, Weber HP, Pattison P, Schwarzenbach D.
    Acta Crystallogr A; 2004 Sep 17; 60(Pt 5):371-81. PubMed ID: 15477674
    [Abstract] [Full Text] [Related]

  • 25. Revisiting the charge density analysis of 2,5-dichloro-1,4-benzoquinone at 20 K.
    Chua Z, Zarychta B, Gianopoulos CG, Zhurov VV, Pinkerton AA.
    Acta Crystallogr B Struct Sci Cryst Eng Mater; 2017 Aug 01; 73(Pt 4):654-659. PubMed ID: 28762975
    [Abstract] [Full Text] [Related]

  • 26. Unambiguous determination of H-atom positions: comparing results from neutron and high-resolution X-ray crystallography.
    Gardberg AS, Del Castillo AR, Weiss KL, Meilleur F, Blakeley MP, Myles DA.
    Acta Crystallogr D Biol Crystallogr; 2010 May 01; 66(Pt 5):558-67. PubMed ID: 20445231
    [Abstract] [Full Text] [Related]

  • 27. Topological characterization of electron density, electrostatic potential and intermolecular interactions of 2-nitroimidazole: an experimental and theoretical study.
    Kalaiarasi C, Pavan MS, Kumaradhas P.
    Acta Crystallogr B Struct Sci Cryst Eng Mater; 2016 Oct 01; 72(Pt 5):775-786. PubMed ID: 27698320
    [Abstract] [Full Text] [Related]

  • 28. Hirshfeld atom refinement for modelling strong hydrogen bonds.
    Woińska M, Jayatilaka D, Spackman MA, Edwards AJ, Dominiak PM, Woźniak K, Nishibori E, Sugimoto K, Grabowsky S.
    Acta Crystallogr A Found Adv; 2014 Sep 01; 70(Pt 5):483-98. PubMed ID: 25176996
    [Abstract] [Full Text] [Related]

  • 29. Experimental determination of spin-dependent electron density by joint refinement of X-ray and polarized neutron diffraction data.
    Deutsch M, Claiser N, Pillet S, Chumakov Y, Becker P, Gillet JM, Gillon B, Lecomte C, Souhassou M.
    Acta Crystallogr A; 2012 Nov 01; 68(Pt 6):675-86. PubMed ID: 23075610
    [Abstract] [Full Text] [Related]

  • 30. QTAIM charge-charge flux-dipole flux interpretation of electronegativity and potential models of the fluorochloromethane mean dipole moment derivatives.
    Silva AF, da Silva JV, Haiduke RL, Bruns RE.
    J Phys Chem A; 2011 Nov 17; 115(45):12572-81. PubMed ID: 21736290
    [Abstract] [Full Text] [Related]

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  • 32. Anharmonicity and isomorphic phase transition: a multi-temperature X-ray single-crystal and powder diffraction study of 1-(2'-aminophenyl)-2-methyl-4-nitroimidazole.
    Poulain A, Wenger E, Durand P, Jarzembska KN, Kamiński R, Fertey P, Kubicki M, Lecomte C.
    IUCrJ; 2014 Mar 01; 1(Pt 2):110-8. PubMed ID: 25075327
    [Abstract] [Full Text] [Related]

  • 33. Charge-density analysis of a protein structure at subatomic resolution: the human aldose reductase case.
    Guillot B, Jelsch C, Podjarny A, Lecomte C.
    Acta Crystallogr D Biol Crystallogr; 2008 May 01; 64(Pt 5):567-88. PubMed ID: 18453693
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  • 35. Quantum theory atoms in molecules charge-charge flux-dipole flux models for the infrared intensities of benzene and hexafluorobenzene.
    da Silva JV, Oliveira AE, Hase Y, Bruns RE.
    J Phys Chem A; 2009 Jul 09; 113(27):7972-8. PubMed ID: 19522474
    [Abstract] [Full Text] [Related]

  • 36. Charge-density studies of energetic materials: CL-20 and FOX-7.
    Meents A, Dittrich B, Johnas SK, Thome V, Weckert EF.
    Acta Crystallogr B; 2008 Feb 09; 64(Pt 1):42-9. PubMed ID: 18204210
    [Abstract] [Full Text] [Related]

  • 37. Estimated H-atom anisotropic displacement parameters: a comparison between different methods and with neutron diffraction results.
    Munshi P, Madsen AØ, Spackman MA, Larsen S, Destro R.
    Acta Crystallogr A; 2008 Jul 09; 64(Pt 4):465-75. PubMed ID: 18560163
    [Abstract] [Full Text] [Related]

  • 38. Invariom structure refinement, electrostatic potential and toxicity of 4-O-methylalpinumisoflavone, O,O-dimethylalpinumisoflavone and 5-O-methyl-4-O-(3-methylbut-2-en-1-yl)alpinumisoflavone.
    Kingsford-Adaboh R, Dittrich B, Hübschle CB, Gbewonyo WS, Okamoto H, Kimura M, Ishida H.
    Acta Crystallogr B; 2006 Oct 09; 62(Pt 5):843-9. PubMed ID: 16983165
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  • 40. Topological analysis of the molecular charge density and impact sensitivy models of energetic molecules.
    Anders G, Borges I.
    J Phys Chem A; 2011 Aug 18; 115(32):9055-68. PubMed ID: 21744802
    [Abstract] [Full Text] [Related]

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