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Journal Abstract Search

352 related items for PubMed ID: 18925729

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  • 3. 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
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  • 5. Systematic errors in computed alkane energies using B3LYP and other popular DFT functionals.
    Wodrich MD, Corminboeuf C, von Ragué Schleyer P.
    Org Lett; 2006 Aug 17; 8(17):3631-4. PubMed ID: 16898778
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  • 7. 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
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  • 8. 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
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  • 9. 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
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  • 13. Semi-empirical molecular orbital methods including dispersion corrections for the accurate prediction of the full range of intermolecular interactions in biomolecules.
    McNamara JP, Hillier IH.
    Phys Chem Chem Phys; 2007 May 21; 9(19):2362-70. PubMed ID: 17492099
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  • 14. Minimizing density functional failures for non-covalent interactions beyond van der Waals complexes.
    Corminboeuf C.
    Acc Chem Res; 2014 Nov 18; 47(11):3217-24. PubMed ID: 24655016
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  • 15. Correcting for dispersion interaction and beyond in density functional theory through force matching.
    Song Y, Akin-Ojo O, Wang F.
    J Chem Phys; 2010 Nov 07; 133(17):174115. PubMed ID: 21054014
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  • 17. Correction to DFT interaction energies by an empirical dispersion term valid for a range of intermolecular distances.
    Deligkaris C, Rodriguez JH.
    Phys Chem Chem Phys; 2012 Mar 14; 14(10):3414-24. PubMed ID: 22297728
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  • 18. A post-Hartree-Fock model of intermolecular interactions.
    Johnson ER, Becke AD.
    J Chem Phys; 2005 Jul 08; 123(2):24101. PubMed ID: 16050735
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