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Journal Abstract Search

154 related items for PubMed ID: 16117557

  • 21. Mechanism of thiol oxidation by the superoxide radical.
    Cardey B, Foley S, Enescu M.
    J Phys Chem A; 2007 Dec 20; 111(50):13046-52. PubMed ID: 18044848
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  • 22. Quantum mechanical study of the gas-phase reactions between a series of substituted singlet carbenes and water.
    Orrego JF, Cano H, Restrepo A.
    J Phys Chem A; 2009 Jun 11; 113(23):6517-23. PubMed ID: 19425556
    [Abstract] [Full Text] [Related]

  • 23. The role of hydrogen bonding in the decomposition of H₂CO₃ in water: mechanistic insights from ab initio metadynamics studies of aqueous clusters.
    Galib M, Hanna G.
    J Phys Chem B; 2014 Jun 05; 118(22):5983-93. PubMed ID: 24814473
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  • 24. Atmospheric oxidation mechanism of hydroxymethyl hydroperoxide.
    Francisco JS, Eisfeld W.
    J Phys Chem A; 2009 Jul 02; 113(26):7593-600. PubMed ID: 19453156
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  • 25. Mechanism of the hydration of carbon dioxide: direct participation of H2O versus microsolvation.
    Nguyen MT, Matus MH, Jackson VE, Vu TN, Rustad JR, Dixon DA.
    J Phys Chem A; 2008 Oct 16; 112(41):10386-98. PubMed ID: 18816037
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  • 26. A quantum chemical study of the decomposition of Keggin-structured heteropolyacids.
    Janik MJ, Bardin BB, Davis RJ, Neurock M.
    J Phys Chem B; 2006 Mar 09; 110(9):4170-8. PubMed ID: 16509711
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  • 27. Ab initio molecular dynamics study on the initial chemical events in nitramines: thermal decomposition of CL-20.
    Isayev O, Gorb L, Qasim M, Leszczynski J.
    J Phys Chem B; 2008 Sep 04; 112(35):11005-13. PubMed ID: 18686996
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  • 28. Conformational stability, structural parameters and vibrational assignment from variable temperature infrared spectra of krypton solutions and ab initio calculations of ethylisothiocyanate.
    Durig JR, Zheng C.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Nov 04; 68(3):783-95. PubMed ID: 17433767
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  • 29. Treatment of dilute clusters of methanol and water by ab initio quantum mechanical calculations.
    Ruckenstein E, Shulgin IL, Tilson JL.
    J Phys Chem A; 2005 Feb 10; 109(5):807-15. PubMed ID: 16838951
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  • 30. Vibrational spectroscopy of protonated imidazole and its complexes with water molecules: ab initio anharmonic calculations and experiments.
    Adesokan AA, Chaban GM, Dopfer O, Gerber RB.
    J Phys Chem A; 2007 Aug 09; 111(31):7374-81. PubMed ID: 17500546
    [Abstract] [Full Text] [Related]

  • 31. Ab initio molecular dynamics study of carbon dioxide and bicarbonate hydration and the nucleophilic attack of hydroxide on CO2.
    Leung K, Nielsen IM, Kurtz I.
    J Phys Chem B; 2007 May 03; 111(17):4453-9. PubMed ID: 17408252
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  • 32. Study of electronic structure and dynamics of interacting free radicals influenced by water.
    Du S, Francisco JS, Kais S.
    J Chem Phys; 2009 Mar 28; 130(12):124312. PubMed ID: 19334835
    [Abstract] [Full Text] [Related]

  • 33. Ab initio investigations of the radical-radical reaction of O(3P) + C3H3.
    Lee H, Nam MJ, Choi JH.
    J Chem Phys; 2006 Jan 28; 124(4):044311. PubMed ID: 16460166
    [Abstract] [Full Text] [Related]

  • 34. 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
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  • 35. Ab initio QM/MM study of class A beta-lactamase acylation: dual participation of Glu166 and Lys73 in a concerted base promotion of Ser70.
    Meroueh SO, Fisher JF, Schlegel HB, Mobashery S.
    J Am Chem Soc; 2005 Nov 09; 127(44):15397-407. PubMed ID: 16262403
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  • 36. C(70) oxides and ozonides and the mechanism of ozonolysis on the fullerene surface. A theoretical study.
    Bil A, Latajka Z, Morrison CA.
    J Phys Chem A; 2009 Sep 10; 113(36):9891-8. PubMed ID: 19685915
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  • 37. Ab initio intermolecular potential energy surfaces of the water-rare gas atom complexes.
    Makarewicz J.
    J Chem Phys; 2008 Nov 14; 129(18):184310. PubMed ID: 19045406
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  • 38. Ab initio aqueous thermochemistry: application to the oxidation of hydroxylamine in nitric acid solution.
    Ashcraft RW, Raman S, Green WH.
    J Phys Chem B; 2007 Oct 18; 111(41):11968-83. PubMed ID: 17887786
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  • 39. Mechanistic aspects of propene epoxidation by hydrogen peroxide. Catalytic role of water molecules, external electric field, and zeolite framework of TS-1.
    Stare J, Henson NJ, Eckert J.
    J Chem Inf Model; 2009 Apr 18; 49(4):833-46. PubMed ID: 19267473
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  • 40. Effect of substituents on the thermal decomposition of diazirines: experimental and computational studies.
    Liu MT, Choe YK, Kimura M, Kobayashi K, Nagase S, Wakahara T, Niino Y, Ishitsuka MO, Maeda Y, Akasaka T.
    J Org Chem; 2003 Sep 19; 68(19):7471-8. PubMed ID: 12968902
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