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538 related items for PubMed ID: 16610834

  • 1. Comparative DFT study of van der Waals complexes: rare-gas dimers, alkaline-earth dimers, zinc dimer, and zinc-rare-gas dimers.
    Zhao Y, Truhlar DG.
    J Phys Chem A; 2006 Apr 20; 110(15):5121-9. PubMed ID: 16610834
    [Abstract] [Full Text] [Related]

  • 2. Comparative assessment of density functional methods for 3d transition-metal chemistry.
    Zhao Y, Truhlar DG.
    J Chem Phys; 2006 Jun 14; 124(22):224105. PubMed ID: 16784261
    [Abstract] [Full Text] [Related]

  • 3. Assessment of density functionals for pi systems: Energy differences between cumulenes and poly-ynes; proton affinities, bond length alternation, and torsional potentials of conjugated polyenes; and proton affinities of conjugated Shiff bases.
    Zhao Y, Truhlar DG.
    J Phys Chem A; 2006 Sep 07; 110(35):10478-86. PubMed ID: 16942053
    [Abstract] [Full Text] [Related]

  • 4. Assessment of new meta and hybrid meta density functionals for predicting the geometry and binding energy of a challenging system: the dimer of H2S and benzene.
    Leverentz HR, Truhlar DG.
    J Phys Chem A; 2008 Jul 03; 112(26):6009-16. PubMed ID: 18540587
    [Abstract] [Full Text] [Related]

  • 5. 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]

  • 6. Van der Waals complexes of polar aromatic molecules: unexpected structures for dimers of azulene.
    Piacenza M, Grimme S.
    J Am Chem Soc; 2005 Oct 26; 127(42):14841-8. PubMed ID: 16231938
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  • 7. Van der Waals density functional from multipole dispersion interactions.
    Alves de Lima N.
    J Chem Phys; 2010 Jan 07; 132(1):014110. PubMed ID: 20078152
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  • 8. An assessment of theoretical methods for nonbonded interactions: comparison to complete basis set limit coupled-cluster potential energy curves for the benzene dimer, the methane dimer, benzene-methane, and benzene-H2S.
    Sherrill CD, Takatani T, Hohenstein EG.
    J Phys Chem A; 2009 Sep 24; 113(38):10146-59. PubMed ID: 19689152
    [Abstract] [Full Text] [Related]

  • 9. Design and application of a multicoefficient correlation method for dispersion interactions.
    Giese TJ, York DM.
    J Chem Phys; 2004 Jan 08; 120(2):590-602. PubMed ID: 15267893
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  • 10. Long-range-corrected hybrid density functionals including random phase approximation correlation: application to noncovalent interactions.
    Janesko BG, Henderson TM, Scuseria GE.
    J Chem Phys; 2009 Jul 21; 131(3):034110. PubMed ID: 19624184
    [Abstract] [Full Text] [Related]

  • 11. The role of van der Waals interactions in the adsorption of noble gases on metal surfaces.
    Chen DL, Al-Saidi WA, Johnson JK.
    J Phys Condens Matter; 2012 Oct 24; 24(42):424211. PubMed ID: 23032730
    [Abstract] [Full Text] [Related]

  • 12. Test of a nonempirical density functional: short-range part of the van der Waals interaction in rare-gas dimers.
    Tao J, Perdew JP.
    J Chem Phys; 2005 Mar 15; 122(11):114102. PubMed ID: 15836196
    [Abstract] [Full Text] [Related]

  • 13. Noble gas binding to human serum albumin using docking simulation: nonimmobilizers and anesthetics bind to different sites.
    Seto T, Isogai H, Ozaki M, Nosaka S.
    Anesth Analg; 2008 Oct 15; 107(4):1223-8. PubMed ID: 18806031
    [Abstract] [Full Text] [Related]

  • 14. Are we van der Waals ready?
    Björkman T, Gulans A, Krasheninnikov AV, Nieminen RM.
    J Phys Condens Matter; 2012 Oct 24; 24(42):424218. PubMed ID: 23032078
    [Abstract] [Full Text] [Related]

  • 15. Binding energy curves from nonempirical density functionals II. van der Waals bonds in rare-gas and alkaline-earth diatomics.
    Ruzsinszky A, Perdew JP, Csonka GI.
    J Phys Chem A; 2005 Dec 08; 109(48):11015-21. PubMed ID: 16331945
    [Abstract] [Full Text] [Related]

  • 16. Adsorption of benzene on noble metal surfaces studied by density functional theory with Van der Waals correction.
    Toyoda K, Hamada I, Yanagisawa S, Morikawa Y.
    J Nanosci Nanotechnol; 2011 Apr 08; 11(4):2836-43. PubMed ID: 21776640
    [Abstract] [Full Text] [Related]

  • 17. Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for zinc complexes.
    Sousa SF, Carvalho ES, Ferreira DM, Tavares IS, Fernandes PA, Ramos MJ, Gomes JA.
    J Comput Chem; 2009 Dec 08; 30(16):2752-63. PubMed ID: 19399915
    [Abstract] [Full Text] [Related]

  • 18. A first-principles study of weakly bound molecules using exact exchange and the random phase approximation.
    Nguyen HV, Galli G.
    J Chem Phys; 2010 Jan 28; 132(4):044109. PubMed ID: 20113021
    [Abstract] [Full Text] [Related]

  • 19. Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions.
    Zhao Y, Schultz NE, Truhlar DG.
    J Chem Theory Comput; 2006 Mar 28; 2(2):364-82. PubMed ID: 26626525
    [Abstract] [Full Text] [Related]

  • 20. 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
    [Abstract] [Full Text] [Related]

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