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523 related items for PubMed ID: 23032913

  • 1. Ab initio and semi-empirical van der Waals study of graphene-boron nitride interaction from a molecular point of view.
    Caciuc V, Atodiresei N, Callsen M, Lazić P, Blügel S.
    J Phys Condens Matter; 2012 Oct 24; 24(42):424214. PubMed ID: 23032913
    [Abstract] [Full Text] [Related]

  • 2. 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
    [Abstract] [Full Text] [Related]

  • 3. Structure and stability of weakly chemisorbed ethene adsorbed on low-index Cu surfaces: performance of density functionals with van der Waals interactions.
    Hanke F, Dyer MS, Björk J, Persson M.
    J Phys Condens Matter; 2012 Oct 24; 24(42):424217. PubMed ID: 23031831
    [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
    [Abstract] [Full Text] [Related]

  • 5. Rationale for switching to nonlocal functionals in density functional theory.
    Lazić P, Atodiresei N, Caciuc V, Brako R, Gumhalter B, Blügel S.
    J Phys Condens Matter; 2012 Oct 24; 24(42):424215. PubMed ID: 23032957
    [Abstract] [Full Text] [Related]

  • 6. Benchmarking van der Waals density functionals with experimental data: potential-energy curves for H2 molecules on Cu(111), (100) and (110) surfaces.
    Lee K, Berland K, Yoon M, Andersson S, Schröder E, Hyldgaard P, Lundqvist BI.
    J Phys Condens Matter; 2012 Oct 24; 24(42):424213. PubMed ID: 23032859
    [Abstract] [Full Text] [Related]

  • 7. Water on BN doped benzene: a hard test for exchange-correlation functionals and the impact of exact exchange on weak binding.
    Al-Hamdani YS, Alfè D, von Lilienfeld OA, Michaelides A.
    J Chem Phys; 2014 Nov 14; 141(18):18C530. PubMed ID: 25399195
    [Abstract] [Full Text] [Related]

  • 8. 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]

  • 9. 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]

  • 10. Dynamical screening of the van der Waals interaction between graphene layers.
    Dappe YJ, Bolcatto PG, Ortega J, Flores F.
    J Phys Condens Matter; 2012 Oct 24; 24(42):424208. PubMed ID: 23032606
    [Abstract] [Full Text] [Related]

  • 11. An application of the van der Waals density functional: Hydrogen bonding and stacking interactions between nucleobases.
    Cooper VR, Thonhauser T, Langreth DC.
    J Chem Phys; 2008 May 28; 128(20):204102. PubMed ID: 18513005
    [Abstract] [Full Text] [Related]

  • 12. A van der Waals density functional study of adenine on graphene: single-molecular adsorption and overlayer binding.
    Berland K, Chakarova-Käck SD, Cooper VR, Langreth DC, Schröder E.
    J Phys Condens Matter; 2011 Apr 06; 23(13):135001. PubMed ID: 21403239
    [Abstract] [Full Text] [Related]

  • 13. Influence of the van der Waals interaction in the dissociation dynamics of N2 on W(110) from first principles.
    Martin-Gondre L, Juaristi JI, Blanco-Rey M, Díez Muiño R, Alducin M.
    J Chem Phys; 2015 Feb 21; 142(7):074704. PubMed ID: 25702021
    [Abstract] [Full Text] [Related]

  • 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
    [Abstract] [Full Text] [Related]

  • 15. 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]

  • 16. Electronic structure and quantum transport properties of trilayers formed from graphene and boron nitride.
    Zhong X, Amorim RG, Scheicher RH, Pandey R, Karna SP.
    Nanoscale; 2012 Sep 07; 4(17):5490-8. PubMed ID: 22854975
    [Abstract] [Full Text] [Related]

  • 17. 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
    [Abstract] [Full Text] [Related]

  • 18. 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
    [Abstract] [Full Text] [Related]

  • 19. Fluorinated graphene and hexagonal boron nitride as ALD seed layers for graphene-based van der Waals heterostructures.
    Guo H, Liu Y, Xu Y, Meng N, Wang H, Hasan T, Wang X, Luo J, Yu B.
    Nanotechnology; 2014 Sep 05; 25(35):355202. PubMed ID: 25116064
    [Abstract] [Full Text] [Related]

  • 20. Including screening in van der Waals corrected density functional theory calculations: the case of atoms and small molecules physisorbed on graphene.
    Silvestrelli PL, Ambrosetti A.
    J Chem Phys; 2014 Mar 28; 140(12):124107. PubMed ID: 24697424
    [Abstract] [Full Text] [Related]

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