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214 related items for PubMed ID: 32830674

  • 1. Experimental and theoretical charge density, intermolecular interactions and electrostatic properties of metronidazole.
    Kalaiarasi C, George C, Gonnade RG, Hathwar VR, Poomani K.
    Acta Crystallogr B Struct Sci Cryst Eng Mater; 2019 Dec 01; 75(Pt 6):942-953. PubMed ID: 32830674
    [Abstract] [Full Text] [Related]

  • 2. 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]

  • 3. Intermolecular interactions, charge-density distribution and the electrostatic properties of pyrazinamide anti-TB drug molecule: an experimental and theoretical charge-density study.
    Rajalakshmi G, Hathwar VR, Kumaradhas P.
    Acta Crystallogr B Struct Sci Cryst Eng Mater; 2014 Jun 01; 70(Pt 3):568-79. PubMed ID: 24892603
    [Abstract] [Full Text] [Related]

  • 4. Topological analysis of electron density and the electrostatic properties of isoniazid: an experimental and theoretical study.
    Rajalakshmi G, Hathwar VR, Kumaradhas P.
    Acta Crystallogr B Struct Sci Cryst Eng Mater; 2014 Apr 01; 70(Pt 2):331-41. PubMed ID: 24675602
    [Abstract] [Full Text] [Related]

  • 5. 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 01; 65(Pt 5):647-58. PubMed ID: 19767687
    [Abstract] [Full Text] [Related]

  • 6. 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]

  • 7. 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]

  • 8. Chemical bonding and intermolecular interactions in energetic materials: 1,3,4-trinitro-7,8-diazapentalene.
    Chen YS, Stash AI, Pinkerton AA.
    Acta Crystallogr B; 2007 Apr 04; 63(Pt 2):309-18. PubMed ID: 17374942
    [Abstract] [Full Text] [Related]

  • 9. 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 04; 62(Pt 4):612-26. PubMed ID: 16840811
    [Abstract] [Full Text] [Related]

  • 10. Investigation of inter-ion interactions in N,N,N',N'-tetramethylethylenediammonium dithiocyanate via experimental and theoretical charge density studies.
    Munshi P, Cameron E, Row TN, Ferrara JD, Cameron TS.
    J Phys Chem A; 2007 Aug 16; 111(32):7888-97. PubMed ID: 17658769
    [Abstract] [Full Text] [Related]

  • 11. 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]

  • 12. 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 01; 70(Pt 2):197-211. PubMed ID: 24675589
    [Abstract] [Full Text] [Related]

  • 13. Experimental and theoretical electron-density study of three isoindole derivatives: topological and Hirshfeld surface analysis of weak intermolecular interactions.
    Chęcińska L, Grabowsky S, Małecka M, Rybarczyk-Pirek AJ, Jóźwiak A, Paulmann C, Luger P.
    Acta Crystallogr B; 2011 Dec 01; 67(Pt 6):569-81. PubMed ID: 22101546
    [Abstract] [Full Text] [Related]

  • 14. Multipole refinement and electron density analysis in natural borosilicate datolite using X-ray diffraction data.
    Ivanov YV, Belokoneva EL.
    Acta Crystallogr B; 2007 Feb 01; 63(Pt 1):49-55. PubMed ID: 17235193
    [Abstract] [Full Text] [Related]

  • 15. 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]

  • 16. Experimental and theoretical charge-density analysis of hippuric acid: insight into its binding with human serum albumin.
    Hasil A, Mehmood A, Ahmed M.
    Acta Crystallogr B Struct Sci Cryst Eng Mater; 2019 Aug 01; 75(Pt 4):750-762. PubMed ID: 32830731
    [Abstract] [Full Text] [Related]

  • 17. Theoretical analysis of the electronic properties of the sex pheromone and its analogue derivatives in the female processionary moth Thaumetopoea pytiocampa.
    Chamorro ER, Sequeira AF, Zalazar MF, Peruchena NM.
    Bioorg Med Chem; 2008 Sep 15; 16(18):8535-45. PubMed ID: 18752964
    [Abstract] [Full Text] [Related]

  • 18. Charge density distribution of 3-(1-aminoethylidene)-2-methoxy-2-oxo-2,3-dihydro-2λ(5)-benzo[e][1,2]oxaphosphinin-4-one.
    Małecka M, Mondal S, van Smaalen S, Paulmann C.
    Acta Crystallogr B Struct Sci Cryst Eng Mater; 2013 Dec 15; 69(Pt 6):621-8. PubMed ID: 24253088
    [Abstract] [Full Text] [Related]

  • 19. Electrostatic properties of 1-methyluracil from diffraction data.
    Klooster WT, Swaminathan S, Nanni R, Craven BM.
    Acta Crystallogr B; 1992 Apr 01; 48 ( Pt 2)():217-27. PubMed ID: 1515111
    [Abstract] [Full Text] [Related]

  • 20. 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]

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