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208 related items for PubMed ID: 12772299

  • 21. Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell pi-conjugated systems.
    Champagne B, Botek E, Nakano M, Nitta T, Yamaguchi K.
    J Chem Phys; 2005 Mar 15; 122(11):114315. PubMed ID: 15839724
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  • 22. DFT study on the molecular mechanism of the [4 + 2] cycloaddition between thiobenzophenone and arylalkenes via radical cations.
    Domingo LR, Pérez-Ruiz R, Argüello JE, Miranda MA.
    J Phys Chem A; 2009 May 14; 113(19):5718-22. PubMed ID: 19385638
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  • 23. Computational study of the deamination reaction of cytosine with H2O and OH-.
    Almatarneh MH, Flinn CG, Poirier RA, Sokalski WA.
    J Phys Chem A; 2006 Jul 06; 110(26):8227-34. PubMed ID: 16805511
    [Abstract] [Full Text] [Related]

  • 24. 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]

  • 25. Accounting for the differences in the structures and relative energies of the highly homoatomic np pi-np pi (n > or = 3)-bonded S2I4 2+, the Se-I pi-bonded Se2I4 2+, and their higher-energy isomers by AIM, MO, NBO, and VB methodologies.
    Brownridge S, Crawford MJ, Du H, Harcourt RD, Knapp C, Laitinen RS, Passmore J, Rautiainen JM, Suontamo RJ, Valkonen J.
    Inorg Chem; 2007 Feb 05; 46(3):681-99. PubMed ID: 17257010
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  • 26. Insights into photodissociation dynamics of acetaldehyde from ab initio calculations and molecular dynamics simulations.
    Chen S, Fang WH.
    J Chem Phys; 2009 Aug 07; 131(5):054306. PubMed ID: 19673561
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  • 27. A theoretical study of Favorskii reaction stereochemistry. Lessons in torquoselectivity.
    Hamblin GD, Jimenez RP, Sorensen TS.
    J Org Chem; 2007 Oct 12; 72(21):8033-45. PubMed ID: 17887797
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  • 28. Mapping the d-d excited-state manifolds of transition metal beta-diiminato-imido complexes. Comparison of density functional theory and CASPT2 energetics.
    Ghosh A, Gonzalez E, Tangen E, Roos BO.
    J Phys Chem A; 2008 Dec 18; 112(50):12792-8. PubMed ID: 18433111
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  • 29. A clear correlation between the diradical character of 1,3-dipoles and their reactivity toward ethylene or acetylene.
    Braida B, Walter C, Engels B, Hiberty PC.
    J Am Chem Soc; 2010 Jun 09; 132(22):7631-7. PubMed ID: 20481497
    [Abstract] [Full Text] [Related]

  • 30. Reactivity of Pt- and Pd-bound nitriles towards nitrile oxides and nitrones: substitution vs. cycloaddition.
    Kuznetsov ML, Kukushkin VY, Pombeiro AJ.
    Dalton Trans; 2008 Mar 14; (10):1312-22. PubMed ID: 18305843
    [Abstract] [Full Text] [Related]

  • 31. Benchmarks for electronically excited states: time-dependent density functional theory and density functional theory based multireference configuration interaction.
    Silva-Junior MR, Schreiber M, Sauer SP, Thiel W.
    J Chem Phys; 2008 Sep 14; 129(10):104103. PubMed ID: 19044904
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  • 32. Spin-spin contributions to the zero-field splitting tensor in organic triplets, carbenes and biradicals-a density functional and ab initio study.
    Sinnecker S, Neese F.
    J Phys Chem A; 2006 Nov 09; 110(44):12267-75. PubMed ID: 17078624
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  • 33. Mechanistic insights into NO3* induced self-terminating radical oxygenations, part 1: a computational study on NO3* and its addition to alkynes.
    Wille U, Dreessen T.
    J Phys Chem A; 2006 Feb 16; 110(6):2195-203. PubMed ID: 16466256
    [Abstract] [Full Text] [Related]

  • 34. An experimental and theoretical study on the interaction of N-heterocyclic carbene-derived 1,3-dipoles with methoxycarbonylallenes: highly regio- and stereoselective [3+2]-cycloadditions controlled by the structures of N-heterocycles of 1,3-dipoles.
    Cheng Y, Wang B, Wang XR, Zhang JH, Fang DC.
    J Org Chem; 2009 Mar 20; 74(6):2357-67. PubMed ID: 19231834
    [Abstract] [Full Text] [Related]

  • 35. 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
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  • 36. Experimental and theoretical study of the photodissociation reaction of thiophenol at 243 nm: intramolecular orbital alignment of the phenylthiyl radical.
    Lim IS, Lim JS, Lee YS, Kim SK.
    J Chem Phys; 2007 Jan 21; 126(3):034306. PubMed ID: 17249870
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  • 37. Theoretical study of the [2+3] cycloaddition of nitrones to nitriles-influence of nitrile substituent, solvent and Lewis acid coordination.
    Wagner G.
    Chemistry; 2003 Apr 04; 9(7):1503-10. PubMed ID: 12658647
    [Abstract] [Full Text] [Related]

  • 38. Mechanisms for the deamination reaction of cytosine with H2O/OH(-) and 2H2O/OH(-): a computational study.
    Almatarneh MH, Flinn CG, Poirier RA.
    J Chem Inf Model; 2008 Apr 04; 48(4):831-43. PubMed ID: 18380427
    [Abstract] [Full Text] [Related]

  • 39. Concerted and stepwise reaction mechanisms for the addition of ozone to acetylene: a computational study.
    Chan WT, Weng C, Goddard JD.
    J Phys Chem A; 2007 Jun 07; 111(22):4792-803. PubMed ID: 17500541
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  • 40. Ring cleavage of aziridines by difluoroamine: mechanistic insights from ab initio and DFT study.
    Kalaiselvan A, Ammal SC, Venuvanalingam P, Yamataka H.
    J Phys Chem A; 2005 Jun 02; 109(21):4829-35. PubMed ID: 16833827
    [Abstract] [Full Text] [Related]

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