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Journal Abstract Search

528 related items for PubMed ID: 21322656

  • 1. 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
    [Abstract] [Full Text] [Related]

  • 2. 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]

  • 3. 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
    [Abstract] [Full Text] [Related]

  • 4. 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
    [Abstract] [Full Text] [Related]

  • 5. First principles derived, transferable force fields for CO2 adsorption in Na-exchanged cationic zeolites.
    Fang H, Kamakoti P, Ravikovitch PI, Aronson M, Paur C, Sholl DS.
    Phys Chem Chem Phys; 2013 Aug 21; 15(31):12882-94. PubMed ID: 23807115
    [Abstract] [Full Text] [Related]

  • 6. Predicting adsorption enthalpies on silicalite and HZSM-5: A benchmark study on DFT strategies addressing dispersion interactions.
    Chiu CC, Vayssilov GN, Genest A, Borgna A, Rösch N.
    J Comput Chem; 2014 Apr 15; 35(10):809-19. PubMed ID: 24550154
    [Abstract] [Full Text] [Related]

  • 7. Modelling the adsorption of short alkanes in protonated chabazite: The impact of dispersion forces and temperature.
    Göltl F, Hafner J.
    Microporous Mesoporous Mater; 2013 Jan 15; 166(1):176-184. PubMed ID: 25540604
    [Abstract] [Full Text] [Related]

  • 8. Adsorption of CO2, N2, and CH4 in Cs-exchanged chabazite: a combination of van der Waals density functional theory calculations and experiment study.
    Shang J, Li G, Singh R, Xiao P, Danaci D, Liu JZ, Webley PA.
    J Chem Phys; 2014 Feb 28; 140(8):084705. PubMed ID: 24588189
    [Abstract] [Full Text] [Related]

  • 9. Density functional study of 1,3,5-trinitro-1,3,5-triazine molecular crystal with van der Waals interactions.
    Shimojo F, Wu Z, Nakano A, Kalia RK, Vashishta P.
    J Chem Phys; 2010 Mar 07; 132(9):094106. PubMed ID: 20210388
    [Abstract] [Full Text] [Related]

  • 10. Molecular simulation of adsorption of alkanes in sodium MOR-type zeolites using a new force field.
    Liu B, Smit B.
    Phys Chem Chem Phys; 2006 Apr 21; 8(15):1852-7. PubMed ID: 16633672
    [Abstract] [Full Text] [Related]

  • 11. A novel correction scheme for DFT: a combined vdW-DF/CCSD(T) approach.
    Hermann J, Bludský O.
    J Chem Phys; 2013 Jul 21; 139(3):034115. PubMed ID: 23883018
    [Abstract] [Full Text] [Related]

  • 12. 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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  • 15. 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
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