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1102 related items for PubMed ID: 15224390

  • 1. Accurate description of van der Waals complexes by density functional theory including empirical corrections.
    Grimme S.
    J Comput Chem; 2004 Sep; 25(12):1463-73. PubMed ID: 15224390
    [Abstract] [Full Text] [Related]

  • 2. Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations.
    Jurecka P, Cerný J, Hobza P, Salahub DR.
    J Comput Chem; 2007 Jan 30; 28(2):555-69. PubMed ID: 17186489
    [Abstract] [Full Text] [Related]

  • 3. The structure and binding energies of the van der Waals complexes of Ar and N2 with phenol and its cation, studied by high level ab initio and density functional theory calculations.
    Vincent MA, Hillier IH, Morgado CA, Burton NA, Shan X.
    J Chem Phys; 2008 Jan 28; 128(4):044313. PubMed ID: 18247955
    [Abstract] [Full Text] [Related]

  • 4. Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost.
    Schwabe T, Grimme S.
    Acc Chem Res; 2008 Apr 28; 41(4):569-79. PubMed ID: 18324790
    [Abstract] [Full Text] [Related]

  • 5. On geometries of stacked and H-bonded nucleic acid base pairs determined at various DFT, MP2, and CCSD(T) levels up to the CCSD(T)/complete basis set limit level.
    Dabkowska I, Jurecka P, Hobza P.
    J Chem Phys; 2005 May 22; 122(20):204322. PubMed ID: 15945739
    [Abstract] [Full Text] [Related]

  • 6. Semiempirical GGA-type density functional constructed with a long-range dispersion correction.
    Grimme S.
    J Comput Chem; 2006 Nov 30; 27(15):1787-99. PubMed ID: 16955487
    [Abstract] [Full Text] [Related]

  • 7. Van der Waals interactions in aromatic systems: structure and energetics of dimers and trimers of pyridine.
    Piacenza M, Grimme S.
    Chemphyschem; 2005 Aug 12; 6(8):1554-8. PubMed ID: 16013080
    [Abstract] [Full Text] [Related]

  • 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
    [Abstract] [Full Text] [Related]

  • 9. A density-functional study on pi-aromatic interaction: benzene dimer and naphthalene dimer.
    Sato T, Tsuneda T, Hirao K.
    J Chem Phys; 2005 Sep 08; 123(10):104307. PubMed ID: 16178597
    [Abstract] [Full Text] [Related]

  • 10. Toward an accurate and efficient theory of physisorption. I. Development of an augmented density-functional theory model.
    Murdachaew G, de Gironcoli S, Scoles G.
    J Phys Chem A; 2008 Oct 09; 112(40):9993-1005. PubMed ID: 18771248
    [Abstract] [Full Text] [Related]

  • 11. Van der Waals interactions between hydrocarbon molecules and zeolites: periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Møller-Plesset perturbation theory.
    Göltl F, Grüneis A, Bučko T, Hafner J.
    J Chem Phys; 2012 Sep 21; 137(11):114111. PubMed ID: 22998253
    [Abstract] [Full Text] [Related]

  • 12. Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach.
    Sun YY, Kim YH, Lee K, Zhang SB.
    J Chem Phys; 2008 Oct 21; 129(15):154102. PubMed ID: 19045171
    [Abstract] [Full Text] [Related]

  • 13. Well-balanced basis sets for second-order Møller-Plesset treatment of argon-aromatic molecule complexes.
    Makarewicz J.
    J Chem Phys; 2004 Nov 08; 121(18):8755-68. PubMed ID: 15527339
    [Abstract] [Full Text] [Related]

  • 14. On the importance of electron correlation effects for the pi-pi interactions in cyclophanes.
    Grimme S.
    Chemistry; 2004 Jul 19; 10(14):3423-9. PubMed ID: 15252788
    [Abstract] [Full Text] [Related]

  • 15. Structures and interaction energies of stacked graphene-nucleobase complexes.
    Antony J, Grimme S.
    Phys Chem Chem Phys; 2008 May 21; 10(19):2722-9. PubMed ID: 18464987
    [Abstract] [Full Text] [Related]

  • 16. Density functional study of the adsorption and van der Waals binding of aromatic and conjugated compounds on the basal plane of MoS(2).
    Moses PG, Mortensen JJ, Lundqvist BI, Norskov JK.
    J Chem Phys; 2009 Mar 14; 130(10):104709. PubMed ID: 19292551
    [Abstract] [Full Text] [Related]

  • 17. Systematic quantum chemical study of DNA-base tautomers.
    Piacenza M, Grimme S.
    J Comput Chem; 2004 Jan 15; 25(1):83-99. PubMed ID: 14634996
    [Abstract] [Full Text] [Related]

  • 18. Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions.
    Morgado CA, Jurecka P, Svozil D, Hobza P, Sponer J.
    Phys Chem Chem Phys; 2010 Apr 14; 12(14):3522-34. PubMed ID: 20336251
    [Abstract] [Full Text] [Related]

  • 19. Energy ranking of molecular crystals using density functional theory calculations and an empirical van der waals correction.
    Neumann MA, Perrin MA.
    J Phys Chem B; 2005 Aug 18; 109(32):15531-41. PubMed ID: 16852970
    [Abstract] [Full Text] [Related]

  • 20. Empirical corrections to density functional theory highlight the importance of nonbonded intramolecular interactions in alkanes.
    Wodrich MD, Jana DF, Schleyer Pv, Corminboeuf C.
    J Phys Chem A; 2008 Nov 13; 112(45):11495-500. PubMed ID: 18925729
    [Abstract] [Full Text] [Related]

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