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Journal Abstract Search

520 related items for PubMed ID: 15880815

  • 1. Oxidative addition of the ethane C-C bond to Pd. An ab initio benchmark and DFT validation study.
    De Jong GT, Geerke DP, Diefenbach A, Solà M, Bickelhaupt FM.
    J Comput Chem; 2005 Jul 30; 26(10):1006-20. PubMed ID: 15880815
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  • 4. Oxidative addition of the fluoromethane C-F bond to Pd. An ab initio benchmark and DFT validation study.
    de Jong GT, Bickelhaupt FM.
    J Phys Chem A; 2005 Oct 27; 109(42):9685-99. PubMed ID: 16866421
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  • 8. E2 and SN2 Reactions of X(-) + CH3CH2X (X = F, Cl); an ab Initio and DFT Benchmark Study.
    Bento AP, Solà M, Bickelhaupt FM.
    J Chem Theory Comput; 2008 Jun 27; 4(6):929-40. PubMed ID: 26621234
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  • 11. Reliable predictions of the thermochemistry of boron-nitrogen hydrogen storage compounds: BxNxHy, x = 2, 3.
    Matus MH, Anderson KD, Camaioni DM, Autrey ST, Dixon DA.
    J Phys Chem A; 2007 May 24; 111(20):4411-21. PubMed ID: 17444621
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  • 12. Metal-phosphine bond strengths of the transition metals: a challenge for DFT.
    Minenkov Y, Occhipinti G, Jensen VR.
    J Phys Chem A; 2009 Oct 29; 113(43):11833-44. PubMed ID: 19736907
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  • 13. Pi and sigma-phenylethynyl radicals and their isomers o-, m-, and p-ethynylphenyl: structures, energetics, and electron affinities.
    Sreeruttun RK, Ramasami P, Wannere CS, Simmonett AC, Schaefer HF.
    J Phys Chem A; 2008 Apr 03; 112(13):2838-45. PubMed ID: 18335906
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  • 14. Cluster model for the ionic product of water: accuracy and limitations of common density functional methods.
    Svozil D, Jungwirth P.
    J Phys Chem A; 2006 Jul 27; 110(29):9194-9. PubMed ID: 16854033
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  • 17. Agreement between experiment and hybrid DFT calculations for O--H bond dissociation enthalpies in manganese complexes.
    Lundberg M, Siegbahn PE.
    J Comput Chem; 2005 May 27; 26(7):661-7. PubMed ID: 15754304
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  • 18. Assessment of the accuracy of density functionals for prediction of relative energies and geometries of low-lying isomers of water hexamers.
    Dahlke EE, Olson RM, Leverentz HR, Truhlar DG.
    J Phys Chem A; 2008 May 01; 112(17):3976-84. PubMed ID: 18393474
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  • 19. Semiempirical hybrid density functional with perturbative second-order correlation.
    Grimme S.
    J Chem Phys; 2006 Jan 21; 124(3):034108. PubMed ID: 16438568
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