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Journal Abstract Search

339 related items for PubMed ID: 23032667

  • 1. Structural evolution of amino acid crystals under stress from a non-empirical density functional.
    Sabatini R, Küçükbenli E, Kolb B, Thonhauser T, de Gironcoli S.
    J Phys Condens Matter; 2012 Oct 24; 24(42):424209. PubMed ID: 23032667
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  • 3. Density, structure, and dynamics of water: the effect of van der Waals interactions.
    Wang J, Román-Pérez G, Soler JM, Artacho E, Fernández-Serra MV.
    J Chem Phys; 2011 Jan 14; 134(2):024516. PubMed ID: 21241129
    [Abstract] [Full Text] [Related]

  • 4. Physisorption of nucleobases on graphene: a comparative van der Waals study.
    Le D, Kara A, Schröder E, Hyldgaard P, Rahman TS.
    J Phys Condens Matter; 2012 Oct 24; 24(42):424210. PubMed ID: 23032709
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  • 6. Chemical accuracy for the van der Waals density functional.
    Klimeš J, Bowler DR, Michaelides A.
    J Phys Condens Matter; 2010 Jan 20; 22(2):022201. PubMed ID: 21386245
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  • 7. Role of van der Waals interaction in forming molecule-metal junctions: flat organic molecules on the Au(111) surface.
    Mura M, Gulans A, Thonhauser T, Kantorovich L.
    Phys Chem Chem Phys; 2010 May 14; 12(18):4759-67. PubMed ID: 20428556
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  • 8. GGA versus van der Waals density functional results for mixed gold/mercury molecules and pure Au and Hg cluster properties.
    Fernández EM, Balbás LC.
    Phys Chem Chem Phys; 2011 Dec 14; 13(46):20863-70. PubMed ID: 22006277
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  • 10. Dispersion interactions in room-temperature ionic liquids: results from a non-empirical density functional.
    Kohanoff J, Pinilla C, Youngs TG, Artacho E, Soler JM.
    J Chem Phys; 2011 Oct 21; 135(15):154505. PubMed ID: 22029322
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  • 11. Density functional for van der Waals forces accounts for hydrogen bond in benchmark set of water hexamers.
    Kelkkanen AK, Lundqvist BI, Nørskov JK.
    J Chem Phys; 2009 Jul 28; 131(4):046102. PubMed ID: 19655929
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  • 12. A simplified implementation of van der Waals density functionals for first-principles molecular dynamics applications.
    Wu J, Gygi F.
    J Chem Phys; 2012 Jun 14; 136(22):224107. PubMed ID: 22713036
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  • 13. A van der Waals density functional study of ice Ih.
    Hamada I.
    J Chem Phys; 2010 Dec 07; 133(21):214503. PubMed ID: 21142304
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  • 14. 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
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  • 15. Improved description of soft layered materials with van der Waals density functional theory.
    Graziano G, Klimeš J, Fernandez-Alonso F, Michaelides A.
    J Phys Condens Matter; 2012 Oct 24; 24(42):424216. PubMed ID: 23032994
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  • 16. CO2 capture by metal-organic frameworks with van der Waals density functionals.
    Poloni R, Smit B, Neaton JB.
    J Phys Chem A; 2012 May 24; 116(20):4957-64. PubMed ID: 22519821
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  • 17. Structural, elastic, and vibrational properties of layered titanium dichalcogenides: a van der Waals density functional study.
    Ding H, Xu B.
    J Chem Phys; 2012 Dec 14; 137(22):224509. PubMed ID: 23249019
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  • 18. Alkane adsorption in Na-exchanged chabazite: the influence of dispersion forces.
    Göltl F, Hafner J.
    J Chem Phys; 2011 Feb 14; 134(6):064102. PubMed ID: 21322656
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  • 19. Extent of Fock-exchange mixing for a hybrid van der Waals density functional?
    Jiao Y, Schröder E, Hyldgaard P.
    J Chem Phys; 2018 May 21; 148(19):194115. PubMed ID: 30307250
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  • 20. Application of van der Waals density functional to an extended system: adsorption of benzene and naphthalene on graphite.
    Chakarova-Käck SD, Schröder E, Lundqvist BI, Langreth DC.
    Phys Rev Lett; 2006 Apr 14; 96(14):146107. PubMed ID: 16712103
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