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Journal Abstract Search

135 related items for PubMed ID: 15267910

  • 1. Molecular electrostatic potentials and electron densities in nitroazacubanes.
    Dhumal NR, Patil UN, Gejji SP.
    J Chem Phys; 2004 Jan 08; 120(2):749-55. PubMed ID: 15267910
    [Abstract] [Full Text] [Related]

  • 2. Quantum chemical, ballistic and explosivity calculations on 2,4,6,8-tetranitro-1,3,5,7-tetraaza cyclooctatetraene: a new high energy molecule.
    Gejji SP, Talawar MB, Mukundan T, Kurian EM.
    J Hazard Mater; 2006 Jun 30; 134(1-3):36-40. PubMed ID: 16343767
    [Abstract] [Full Text] [Related]

  • 3. The nature of the chemical bond revisited: an energy-partitioning analysis of nonpolar bonds.
    Kovács A, Esterhuysen C, Frenking G.
    Chemistry; 2005 Mar 04; 11(6):1813-25. PubMed ID: 15672434
    [Abstract] [Full Text] [Related]

  • 4. A microwave and quantum chemical study of the conformational properties and intramolecular hydrogen bonding of 1-fluorocyclopropanecarboxylic acid.
    Møllendal H, Leonov A, de Meijere A.
    J Phys Chem A; 2005 Jul 21; 109(28):6344-50. PubMed ID: 16833977
    [Abstract] [Full Text] [Related]

  • 5. Electronic structure and normal vibrations of CH3(OCH2CH2)nOCH3-M+-CF3SO3- (n = 2-4, M = Li, Na, and K).
    Kaulgud TV, Dhumal NR, Gejji SP.
    J Phys Chem A; 2006 Jul 27; 110(29):9231-9. PubMed ID: 16854038
    [Abstract] [Full Text] [Related]

  • 6. Electron propagator theory study of N-/O-methylglycine conformers.
    Tian SX.
    J Chem Phys; 2005 Dec 22; 123(24):244310. PubMed ID: 16396540
    [Abstract] [Full Text] [Related]

  • 7. Theoretical investigation of hydrogen bonds between CO and HNF2, H2NF, and HNO.
    Li AY.
    J Phys Chem A; 2006 Sep 21; 110(37):10805-16. PubMed ID: 16970375
    [Abstract] [Full Text] [Related]

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  • 9. Wave functions derived from experiment. V. Investigation of electron densities, electrostatic potentials, and electron localization functions for noncentrosymmetric crystals.
    Grimwood DJ, Bytheway I, Jayatilaka D.
    J Comput Chem; 2003 Mar 21; 24(4):470-83. PubMed ID: 12594790
    [Abstract] [Full Text] [Related]

  • 10. Conformational stabilities of 1,1-dicyclopropylethene determined from variable-temperature infrared spectra of xenon solutions and ab initio calculations.
    Durig JR, Zheng C, Guirgis GA, Wurrey CJ.
    J Phys Chem A; 2005 Mar 03; 109(8):1650-61. PubMed ID: 16833490
    [Abstract] [Full Text] [Related]

  • 11. Nonmetallic electronegativity equalization and point-dipole interaction model including exchange interactions for molecular dipole moments and polarizabilities.
    Smalø HS, Astrand PO, Jensen L.
    J Chem Phys; 2009 Jul 28; 131(4):044101. PubMed ID: 19655831
    [Abstract] [Full Text] [Related]

  • 12. Internal rotation in peroxynitrous acid (ONOOH).
    McGrath MP, Rowland FS.
    J Chem Phys; 2005 Apr 01; 122(13):134312. PubMed ID: 15847470
    [Abstract] [Full Text] [Related]

  • 13. Molecular structures and vibrational frequencies of 2-, 3- and 4-pyridine carboxaldehydes by ab initio Hartree-Fock and density functional theory calculations.
    Sağlam A, Ucun F, Güçlü V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Jun 01; 67(2):465-71. PubMed ID: 16987700
    [Abstract] [Full Text] [Related]

  • 14. Understanding glycine conformation through molecular orbitals.
    Falzon CT, Wang F.
    J Chem Phys; 2005 Dec 01; 123(21):214307. PubMed ID: 16356048
    [Abstract] [Full Text] [Related]

  • 15. Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity.
    Teale AM, De Proft F, Tozer DJ.
    J Chem Phys; 2008 Jul 28; 129(4):044110. PubMed ID: 18681637
    [Abstract] [Full Text] [Related]

  • 16. Conformational structure of gaseous 3-chloropropanoyl chloride by electron diffraction, normal coordinate analysis, and ab initio molecular orbital, and density functional theory calculations.
    Johansen TH, Hagen K.
    J Phys Chem A; 2006 Sep 28; 110(38):11136-44. PubMed ID: 16986848
    [Abstract] [Full Text] [Related]

  • 17. Vibrational spectrum, ab initio calculation, conformational equilibria and torsional modes of 1,3-dibromopropane.
    Nalewanski MS, Tambouret YP, Lentini ST, Stidham HD, Guirgis GA.
    Spectrochim Acta A Mol Biomol Spectrosc; 2005 May 28; 61(7):1547-57. PubMed ID: 15820889
    [Abstract] [Full Text] [Related]

  • 18. Quantum chemical study of the structure and thermochemistry of the five-membered nitrogen-containing heterocycles and their anions and radicals.
    da Silva G, Moore EE, Bozzelli JW.
    J Phys Chem A; 2006 Dec 28; 110(51):13979-88. PubMed ID: 17181359
    [Abstract] [Full Text] [Related]

  • 19. Conformational studies of cyclopropylmethyl isothiocyanate from temperature-dependent FT-IR spectra of rare gas solutions and ab initio calculations.
    Zheng C, Guirgis GA, Herrebout WA, van der Veken BJ, Wurrey CJ, Durig JR.
    J Phys Chem A; 2006 Jul 27; 110(29):9057-70. PubMed ID: 16854016
    [Abstract] [Full Text] [Related]

  • 20. The structure and chemical bonding in the N(2)-CuX and N(2)...XCu (X = F, Cl, Br) systems studied by means of the molecular orbital and Quantum Chemical Topology methods.
    Kisowska K, Berski S, Latajka Z.
    J Comput Chem; 2008 Dec 27; 29(16):2677-92. PubMed ID: 18484638
    [Abstract] [Full Text] [Related]

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