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Journal Abstract Search

531 related items for PubMed ID: 16178597

  • 1. 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]

  • 2. An efficient algorithm for the density-functional theory treatment of dispersion interactions.
    Gräfenstein J, Cremer D.
    J Chem Phys; 2009 Mar 28; 130(12):124105. PubMed ID: 19334806
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  • 3. Investigation of the benzene-naphthalene and naphthalene-naphthalene potential energy surfaces: DFT/CCSD(T) correction scheme.
    Rubes M, Bludský O, Nachtigall P.
    Chemphyschem; 2008 Aug 25; 9(12):1702-8. PubMed ID: 18651623
    [Abstract] [Full Text] [Related]

  • 4. Accurate description of van der Waals complexes by density functional theory including empirical corrections.
    Grimme S.
    J Comput Chem; 2004 Sep 25; 25(12):1463-73. PubMed ID: 15224390
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  • 5. 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
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  • 6. Investigation of the benzene-dimer potential energy surface: DFT/CCSD(T) correction scheme.
    Bludský O, Rubes M, Soldán P, Nachtigall P.
    J Chem Phys; 2008 Mar 21; 128(11):114102. PubMed ID: 18361549
    [Abstract] [Full Text] [Related]

  • 7. Long-range corrected density functional calculations of chemical reactions: redetermination of parameter.
    Song JW, Hirosawa T, Tsuneda T, Hirao K.
    J Chem Phys; 2007 Apr 21; 126(15):154105. PubMed ID: 17461612
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  • 8. 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]

  • 9. 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]

  • 10. How accurate is the density functional theory combined with symmetry-adapted perturbation theory approach for CH-pi and pi-pi interactions? A comparison to supermolecular calculations for the acetylene-benzene dimer.
    Tekin A, Jansen G.
    Phys Chem Chem Phys; 2007 Apr 14; 9(14):1680-7. PubMed ID: 17396179
    [Abstract] [Full Text] [Related]

  • 11. Carbohydrate-aromatic pi interactions: a test of density functionals and the DFT-D method.
    Raju RK, Ramraj A, Hillier IH, Vincent MA, Burton NA.
    Phys Chem Chem Phys; 2009 May 14; 11(18):3411-6. PubMed ID: 19421542
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  • 15. Effects of heteroatoms on aromatic pi-pi interactions: benzene-pyridine and pyridine dimer.
    Hohenstein EG, Sherrill CD.
    J Phys Chem A; 2009 Feb 05; 113(5):878-86. PubMed ID: 19132847
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  • 17. Understanding the role of intra- and intermolecular interactions in the formation of single- and double-helical structures of aromatic oligoamides: a computational study.
    Dong H, Hua S, Li S.
    J Phys Chem A; 2009 Feb 19; 113(7):1335-42. PubMed ID: 19170580
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  • 18. Searching of potential energy curves for the benzene dimer using dispersion-corrected density functional theory.
    Jha PC, Rinkevicius Z, Agren H, Seal P, Chakrabarti S.
    Phys Chem Chem Phys; 2008 May 21; 10(19):2715-21. PubMed ID: 18464986
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