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Journal Abstract Search

877 related items for PubMed ID: 15549873

  • 1. Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization.
    de Jong GT, Solà M, Visscher L, Bickelhaupt FM.
    J Chem Phys; 2004 Nov 22; 121(20):9982-92. PubMed ID: 15549873
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  • 2. 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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  • 3. Oxidative Addition of the Chloromethane C-Cl Bond to Pd, an ab Initio Benchmark and DFT Validation Study.
    de Jong GT, Bickelhaupt FM.
    J Chem Theory Comput; 2006 Mar 30; 2(2):322-35. PubMed ID: 26626521
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  • 8. Intermolecular potentials of the silane dimer calculated with Hartree-Fock theory, Møller-Plesset perturbation theory, and density functional theory.
    Pai CC, Li AH, Chao SD.
    J Phys Chem A; 2007 Nov 22; 111(46):11922-9. PubMed ID: 17963367
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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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  • 13. Protonated carbonyl sulfide: prospects for the spectroscopic observation of the elusive HSCO+ isomer.
    Wheeler SE, Yamaguchi Y, Schaefer HF.
    J Chem Phys; 2006 Jan 28; 124(4):044322. PubMed ID: 16460177
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  • 14. Thermochemistry of key soot formation intermediates: C3H3 isomers.
    Wheeler SE, Robertson KA, Allen WD, Schaefer HF, Bomble YJ, Stanton JF.
    J Phys Chem A; 2007 May 17; 111(19):3819-30. PubMed ID: 17402717
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  • 19. Optimized Slater-type basis sets for the elements 1-118.
    Van Lenthe E, Baerends EJ.
    J Comput Chem; 2003 Jul 15; 24(9):1142-56. PubMed ID: 12759913
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