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Journal Abstract Search

291 related items for PubMed ID: 17989793

  • 1. On the nature of the unusually long OO bond in HO(3) and HO(4) radicals.
    Mansergas A, Anglada JM, Olivella S, Ruiz-López MF, Martins-Costa M.
    Phys Chem Chem Phys; 2007 Nov 28; 9(44):5865-73. PubMed ID: 17989793
    [Abstract] [Full Text] [Related]

  • 2. Reaction mechanism between carbonyl oxide and hydroxyl radical: a theoretical study.
    Mansergas A, Anglada JM.
    J Phys Chem A; 2006 Mar 23; 110(11):4001-11. PubMed ID: 16539423
    [Abstract] [Full Text] [Related]

  • 3. Thermochemistry, bond energies, and internal rotor potentials of dimethyl tetraoxide.
    da Silva G, Bozzelli JW.
    J Phys Chem A; 2007 Nov 29; 111(47):12026-36. PubMed ID: 17983209
    [Abstract] [Full Text] [Related]

  • 4. Enthalpies of formation, bond dissociation energies, and molecular structures of the n-aldehydes (acetaldehyde, propanal, butanal, pentanal, hexanal, and heptanal) and their radicals.
    da Silva G, Bozzelli JW.
    J Phys Chem A; 2006 Dec 07; 110(48):13058-67. PubMed ID: 17134166
    [Abstract] [Full Text] [Related]

  • 5. Theoretical characterization of the gas-phase O(3)HO hydrogen-bonded complex.
    Mansergas A, Anglada JM.
    Chemphyschem; 2006 Jul 17; 7(7):1488-93. PubMed ID: 16755642
    [Abstract] [Full Text] [Related]

  • 6. Molecular orbital calculations of ring opening of the isoelectronic cyclopropylcarbinyl radical, cyclopropoxy radical, and cyclopropylaminium radical cation series of radical clocks.
    Cooksy AL, King HF, Richardson WH.
    J Org Chem; 2003 Nov 28; 68(24):9441-52. PubMed ID: 14629170
    [Abstract] [Full Text] [Related]

  • 7. Ab initio study on the decomposition of first excited state HOOO radicals.
    Yang J, Li QS, Zhang S.
    Phys Chem Chem Phys; 2007 Jan 28; 9(4):466-9. PubMed ID: 17216062
    [Abstract] [Full Text] [Related]

  • 8. Hydroxyl radical initiated oxidation of s-triazine: hydrogen abstraction is faster than hydroxyl addition.
    da Silva G, Bozzelli JW, Asatryan R.
    J Phys Chem A; 2009 Jul 30; 113(30):8596-606. PubMed ID: 19572687
    [Abstract] [Full Text] [Related]

  • 9. Direct observation of the gas phase reaction of the cyclohexyl radical with dioxygen using a distonic radical ion approach.
    Kirk BB, Harman DG, Blanksby SJ.
    J Phys Chem A; 2010 Jan 28; 114(3):1446-56. PubMed ID: 20039627
    [Abstract] [Full Text] [Related]

  • 10. Computational investigation of the conrotatory and disrotatory isomerization channels of bicyclo[1.1.0]butane to buta-1,3-diene: a completely renormalized coupled-cluster study.
    Kinal A, Piecuch P.
    J Phys Chem A; 2007 Feb 01; 111(4):734-42. PubMed ID: 17249766
    [Abstract] [Full Text] [Related]

  • 11. Computational studies on the ground and excited states of BrOOBr.
    Li Y, Vo CK.
    J Chem Phys; 2006 May 28; 124(20):204309. PubMed ID: 16774334
    [Abstract] [Full Text] [Related]

  • 12. Is the HO4- anion a key species in the aqueous-phase decomposition of ozone?
    Anglada JM, Torrent-Sucarrat M, Ruiz-Lopez MF, Martins-Costa M.
    Chemistry; 2012 Oct 15; 18(42):13435-45. PubMed ID: 22945836
    [Abstract] [Full Text] [Related]

  • 13. The benzene+OH potential energy surface: intermediates and transition states.
    Hollman DS, Simmonett AC, Schaefer HF.
    Phys Chem Chem Phys; 2011 Feb 14; 13(6):2214-21. PubMed ID: 21103589
    [Abstract] [Full Text] [Related]

  • 14. Reaction kinetics of CO + HO(2) --> products: ab initio transition state theory study with master equation modeling.
    You X, Wang H, Goos E, Sung CJ, Klippenstein SJ.
    J Phys Chem A; 2007 May 17; 111(19):4031-42. PubMed ID: 17388389
    [Abstract] [Full Text] [Related]

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  • 16. Mechanism of hydroxyl radical generation from a silica surface: molecular orbital calculations.
    Narayanasamy J, Kubicki JD.
    J Phys Chem B; 2005 Nov 24; 109(46):21796-807. PubMed ID: 16853831
    [Abstract] [Full Text] [Related]

  • 17. Transition states for the dimerization of 1,3-cyclohexadiene: a DFT, CASPT2, and CBS-QB3 quantum mechanical investigation.
    Ess DH, Hayden AE, Klärner FG, Houk KN.
    J Org Chem; 2008 Oct 03; 73(19):7586-92. PubMed ID: 18763823
    [Abstract] [Full Text] [Related]

  • 18. Potential energy surface and quantum dynamics study of rovibrational states for HO(3) (X (2)A'').
    Braams BJ, Yu HG.
    Phys Chem Chem Phys; 2008 Jun 07; 10(21):3150-5. PubMed ID: 18688380
    [Abstract] [Full Text] [Related]

  • 19. Dissociation of carbonic acid: gas phase energetics and mechanism from ab initio metadynamics simulations.
    Kumar PP, Kalinichev AG, Kirkpatrick RJ.
    J Chem Phys; 2007 May 28; 126(20):204315. PubMed ID: 17552770
    [Abstract] [Full Text] [Related]

  • 20. Isomerization barriers and strain energies of selected dihydropyridines and pyrans with trans double bonds.
    Davis SR, Veals JD, Scardino DJ, Zhao Z.
    J Phys Chem A; 2009 Jul 30; 113(30):8724-30. PubMed ID: 19719317
    [Abstract] [Full Text] [Related]

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