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1026 related items for PubMed ID: 20043689

  • 1. A DFT and ab initio benchmarking study of metal-alkane interactions and the activation of carbon-hydrogen bonds.
    Flener-Lovitt C, Woon DE, Dunning TH, Girolami GS.
    J Phys Chem A; 2010 Feb 04; 114(4):1843-51. PubMed ID: 20043689
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  • 3. Ab initio and density functional theory reinvestigation of gas-phase sulfuric acid monohydrate and ammonium hydrogen sulfate.
    Kurtén T, Sundberg MR, Vehkamäki H, Noppel M, Blomqvist J, Kulmala M.
    J Phys Chem A; 2006 Jun 08; 110(22):7178-88. PubMed ID: 16737269
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  • 4. Transition metal-carbon complexes. A theoretical study.
    Krapp A, Pandey KK, Frenking G.
    J Am Chem Soc; 2007 Jun 20; 129(24):7596-610. PubMed ID: 17530845
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  • 5. Comparative studies of the spectroscopy of CuCl2: DFT versus standard ab initio approaches.
    Ramírez-Solís A, Poteau R, Vela A, Daudey JP.
    J Chem Phys; 2005 Apr 22; 122(16):164306. PubMed ID: 15945683
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  • 6. On the performance of local, semilocal, and nonlocal exchange-correlation functionals on transition metal molecules.
    Ramírez-Solís A.
    J Chem Phys; 2007 Jun 14; 126(22):224105. PubMed ID: 17581042
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  • 8. 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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  • 9. 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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  • 10. MP2, density functional theory, and molecular mechanical calculations of C-H...pi and hydrogen bond interactions in a cellulose-binding module-cellulose model system.
    Mohamed MN, Watts HD, Guo J, Catchmark JM, Kubicki JD.
    Carbohydr Res; 2010 Aug 16; 345(12):1741-51. PubMed ID: 20580346
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  • 12. Ab initio study of the interactions between CO(2) and N-containing organic heterocycles.
    Vogiatzis KD, Mavrandonakis A, Klopper W, Froudakis GE.
    Chemphyschem; 2009 Feb 02; 10(2):374-83. PubMed ID: 19137564
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  • 16. 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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  • 17. What is the best bonding model of the (σ-H-BR) species bound to a transition metal? Bonding analysis in complexes [(H)2Cl(PMe3)2M(σ-H-BR)] (M = Fe, Ru, Os).
    Pandey KK.
    Dalton Trans; 2012 Mar 21; 41(11):3278-86. PubMed ID: 22290219
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  • 19. Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn-Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?
    Xu X, Zhang W, Tang M, Truhlar DG.
    J Chem Theory Comput; 2015 May 12; 11(5):2036-52. PubMed ID: 26574408
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