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286 related items for PubMed ID: 22040091

  • 1. Periodic projector augmented wave density functional calculations on the hexachlorobenzene crystal and comparison with the experimental multipolar charge density model.
    Aubert E, Lebègue S, Marsman M, Bui TT, Jelsch C, Dahaoui S, Espinosa E, Angyán JG.
    J Phys Chem A; 2011 Dec 22; 115(50):14484-94. PubMed ID: 22040091
    [Abstract] [Full Text] [Related]

  • 2. Experimental and theoretical charge density study of the chemical bonding in chlorokojic acid crystal structure.
    Krawczuk A, Stadnicka K.
    J Phys Chem A; 2012 Oct 04; 116(39):9759-68. PubMed ID: 22954225
    [Abstract] [Full Text] [Related]

  • 3. Experimental and database-transferred electron-density analysis and evaluation of electrostatic forces in coumarin-102 dye.
    Bibila Mayaya Bisseyou Y, Bouhmaida N, Guillot B, Lecomte C, Lugan N, Ghermani N, Jelsch C.
    Acta Crystallogr B; 2012 Dec 04; 68(Pt 6):646-60. PubMed ID: 23165601
    [Abstract] [Full Text] [Related]

  • 4. Experimental and theoretical charge density study of chemical bonding in a Co dimer complex.
    Overgaard J, Clausen HF, Platts JA, Iversen BB.
    J Am Chem Soc; 2008 Mar 26; 130(12):3834-43. PubMed ID: 18314974
    [Abstract] [Full Text] [Related]

  • 5. Nature of Cl···Cl intermolecular interactions via experimental and theoretical charge density analysis: correlation of polar flattening effects with geometry.
    Hathwar VR, Guru Row TN.
    J Phys Chem A; 2010 Dec 30; 114(51):13434-41. PubMed ID: 21141867
    [Abstract] [Full Text] [Related]

  • 6. The experimental and theoretical QTAIMC study of the atomic and molecular interactions in dinitrogen tetroxide.
    Tsirelson VG, Shishkina AV, Stash AI, Parsons S.
    Acta Crystallogr B; 2009 Oct 30; 65(Pt 5):647-58. PubMed ID: 19767687
    [Abstract] [Full Text] [Related]

  • 7. Intra- and intermolecular interactions in small bioactive molecules: cooperative features from experimental and theoretical charge-density analysis.
    Munshi P, Guru Row TN.
    Acta Crystallogr B; 2006 Aug 30; 62(Pt 4):612-26. PubMed ID: 16840811
    [Abstract] [Full Text] [Related]

  • 8. Experimental and theoretical charge density distribution in a host-guest system: synthetic terephthaloyl receptor complexed to adipic acid.
    Nguyen TH, Howard ST, Hanrahan JR, Groundwater PW, Platts JA, Hibbs DE.
    J Phys Chem A; 2012 Jun 14; 116(23):5618-28. PubMed ID: 22548484
    [Abstract] [Full Text] [Related]

  • 9. On the interplay between CH...O and OH...O interactions in determining crystal packing and molecular conformation: an experimental and theoretical charge density study of the fungal secondary metabolite austdiol (C12H12O5).
    Lo Presti L, Soave R, Destro R.
    J Phys Chem B; 2006 Mar 30; 110(12):6405-14. PubMed ID: 16553460
    [Abstract] [Full Text] [Related]

  • 10. An experimental (120 K) and theoretical electron-density study of KMnO4 and KClO4.
    Marabello D, Bianchi R, Gervasio G, Cargnoni F.
    Acta Crystallogr A; 2004 Sep 30; 60(Pt 5):494-501. PubMed ID: 15477690
    [Abstract] [Full Text] [Related]

  • 11. Weak intra- and intermolecular interactions in a binaphthol imine: an experimental charge-density study on (+/-)-8'-benzhydrylideneamino-1,1'-binaphthyl-2-ol.
    Farrugia LJ, Kocovský P, Senn HM, Vyskocil S.
    Acta Crystallogr B; 2009 Dec 30; 65(Pt 6):757-69. PubMed ID: 19923704
    [Abstract] [Full Text] [Related]

  • 12. Metal-metal and metal-ligand bonding at a QTAIM catastrophe: a combined experimental and theoretical charge density study on the alkylidyne cluster Fe3(μ-H)(μ-COMe)(CO)10.
    Farrugia LJ, Senn HM.
    J Phys Chem A; 2010 Dec 30; 114(51):13418-33. PubMed ID: 21182291
    [Abstract] [Full Text] [Related]

  • 13. Subshell fitting of relativistic atomic core electron densities for use in QTAIM analyses of ECP-based wave functions.
    Keith TA, Frisch MJ.
    J Phys Chem A; 2011 Nov 17; 115(45):12879-94. PubMed ID: 21780749
    [Abstract] [Full Text] [Related]

  • 14. Experimental and theoretical charge density distribution of the colossal magnetoresistive transition metal sulfide FeCr2S4.
    Lo Presti L, Destro R.
    J Chem Phys; 2008 Jan 28; 128(4):044710. PubMed ID: 18247984
    [Abstract] [Full Text] [Related]

  • 15. Chemical bonding and structure-reactivity correlation in Meldrum's acid: a combined experimental and theoretical electron density study.
    Chopra D, Zhurov VV, Zhurova EA, Pinkerton AA.
    J Org Chem; 2009 Mar 20; 74(6):2389-95. PubMed ID: 19231871
    [Abstract] [Full Text] [Related]

  • 16. Is it possible to derive quantitative information on polarization of electron density from the multipolar model?
    Bąk JM, Czyżnikowska Z, Dominiak PM.
    Acta Crystallogr A; 2012 Nov 20; 68(Pt 6):705-14. PubMed ID: 23075613
    [Abstract] [Full Text] [Related]

  • 17. Charge-density analysis using multipolar atom and spherical charge models: 2-methyl-1,3-cyclopentanedione, a compound displaying a resonance-assisted hydrogen bond.
    Nassour A, Kubicki M, Wright J, Borowiak T, Dutkiewicz G, Lecomte C, Jelsch C.
    Acta Crystallogr B Struct Sci Cryst Eng Mater; 2014 Apr 20; 70(Pt 2):197-211. PubMed ID: 24675589
    [Abstract] [Full Text] [Related]

  • 18. Experimental and theoretical electron density study of estrone.
    Zhurova EA, Matta CF, Wu N, Zhurov VV, Pinkerton AA.
    J Am Chem Soc; 2006 Jul 12; 128(27):8849-61. PubMed ID: 16819879
    [Abstract] [Full Text] [Related]

  • 19. 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 12; 67(Pt 1):63-78. PubMed ID: 21245542
    [Abstract] [Full Text] [Related]

  • 20. Experimental X-ray charge density studies on the binary carbonyls Cr(CO)6, Fe(CO)5, and Ni(CO)4.
    Farrugia LJ, Evans C.
    J Phys Chem A; 2005 Oct 06; 109(39):8834-48. PubMed ID: 16834287
    [Abstract] [Full Text] [Related]

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