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Journal Abstract Search

173 related items for PubMed ID: 16983168

  • 1. Anisotropic displacement parameters for H atoms using an ONIOM approach.
    Whitten AE, Spackman MA.
    Acta Crystallogr B; 2006 Oct; 62(Pt 5):875-88. PubMed ID: 16983168
    [Abstract] [Full Text] [Related]

  • 2. Modeling of the nuclear parameters for H atoms in X-ray charge-density studies.
    Madsen AØ, Sørensen HO, Flensburg C, Stewart RF, Larsen S.
    Acta Crystallogr A; 2004 Nov; 60(Pt 6):550-61. PubMed ID: 15507737
    [Abstract] [Full Text] [Related]

  • 3. 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; 64(Pt 4):465-75. PubMed ID: 18560163
    [Abstract] [Full Text] [Related]

  • 4. Electron distribution and molecular motion in crystalline benzene: an accurate experimental study combining CCD X-ray data on C6H6 with multitemperature neutron-diffraction results on C6D6.
    Bürgi HB, Capelli SC, Goeta AE, Howard JA, Spackman MA, Yufit DS.
    Chemistry; 2002 Aug 02; 8(15):3512-21. PubMed ID: 12203331
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  • 6. On QM/MM and MO/MO cluster calculations of all-atom anisotropic displacement parameters for molecules in crystal structures.
    Dittrich B, Pfitzenreuter S, Hübschle CB.
    Acta Crystallogr A; 2012 Jan 02; 68(Pt 1):110-6. PubMed ID: 22186287
    [Abstract] [Full Text] [Related]

  • 7. Molecular motion in crystalline naphthalene: analysis of multi-temperature X-ray and neutron diffraction data.
    Capelli SC, Albinati A, Mason SA, Willis BT.
    J Phys Chem A; 2006 Oct 19; 110(41):11695-703. PubMed ID: 17034163
    [Abstract] [Full Text] [Related]

  • 8. Towards the best model for H atoms in experimental charge-density refinement.
    Hoser AA, Dominiak PM, Woźniak K.
    Acta Crystallogr A; 2009 Jul 19; 65(Pt 4):300-11. PubMed ID: 19535851
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  • 10. A neutron diffraction study of xylitol: derivation of mean square internal vibrations for H atoms from a rigid-body description.
    Madsen AØ, Mason S, Larsen S.
    Acta Crystallogr B; 2003 Oct 19; 59(Pt 5):653-63. PubMed ID: 14586087
    [Abstract] [Full Text] [Related]

  • 11. Structure of Ca(BD4)2 beta-phase from combined neutron and synchrotron X-ray powder diffraction data and density functional calculations.
    Buchter F, Łodziana Z, Remhof A, Friedrichs O, Borgschulte A, Mauron P, Züttel A, Sheptyakov D, Barkhordarian G, Bormann R, Chłopek K, Fichtner M, Sørby M, Riktor M, Hauback B, Orimo S.
    J Phys Chem B; 2008 Jul 10; 112(27):8042-8. PubMed ID: 18553898
    [Abstract] [Full Text] [Related]

  • 12. Comparison of different strategies for modelling hydrogen atoms in charge density analyses.
    Köhler C, Lübben J, Krause L, Hoffmann C, Herbst-Irmer R, Stalke D.
    Acta Crystallogr B Struct Sci Cryst Eng Mater; 2019 Jun 01; 75(Pt 3):434-441. PubMed ID: 32830665
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  • 13. The transannular interaction in [2.2]paracyclophane: repulsive or attractive?
    Lyssenko KA, Antipin MY, Antonov DY.
    Chemphyschem; 2003 Aug 18; 4(8):817-23. PubMed ID: 12961978
    [Abstract] [Full Text] [Related]

  • 14. Rotational dynamics in a crystalline molecular gyroscope by variable-temperature 13C NMR, 2H NMR, X-ray diffraction, and force field calculations.
    Khuong TA, Dang H, Jarowski PD, Maverick EF, Garcia-Garibay MA.
    J Am Chem Soc; 2007 Jan 31; 129(4):839-45. PubMed ID: 17243820
    [Abstract] [Full Text] [Related]

  • 15. Understanding thermodynamic properties at the molecular level: multiple temperature charge density study of ribitol and xylitol.
    Madsen AØ, Mattson R, Larsen S.
    J Phys Chem A; 2011 Jul 07; 115(26):7794-804. PubMed ID: 21663326
    [Abstract] [Full Text] [Related]

  • 16. Host perturbation in a β-hydroquinone clathrate studied by combined X-ray/neutron charge-density analysis: implications for molecular inclusion in supramolecular entities.
    Clausen HF, Jørgensen MR, Cenedese S, Schmøkel MS, Christensen M, Chen YS, Koutsantonis G, Overgaard J, Spackman MA, Iversen BB.
    Chemistry; 2014 Jun 23; 20(26):8089-98. PubMed ID: 24828367
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  • 18. Specific heat of molecular crystals from atomic mean square displacements with the Einstein, Debye, and Nernst-Lindemann models.
    Aree T, Bürgi HB.
    J Phys Chem B; 2006 Dec 28; 110(51):26129-34. PubMed ID: 17181267
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  • 20. Improvement of anisotropic displacement parameters from invariom-model refinements for three L-hydroxylysine structures.
    Dittrich B, McKinnon JJ, Warren JE.
    Acta Crystallogr B; 2008 Dec 28; 64(Pt 6):750-9. PubMed ID: 19029704
    [Abstract] [Full Text] [Related]

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