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Journal Abstract Search

547 related items for PubMed ID: 20817982

  • 1. Van der Waals-corrected density functional theory: benchmarking for hydrogen-nanotube and nanotube-nanotube interactions.
    Du AJ, Smith SC.
    Nanotechnology; 2005 Oct; 16(10):2118-23. PubMed ID: 20817982
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  • 3. Theoretical study of the structures and electronic properties of all-surface KI and CsI nanocrystals encapsulated in single walled carbon nanotubes.
    Bichoutskaia E, Pyper NC.
    J Chem Phys; 2008 Oct 21; 129(15):154701. PubMed ID: 19045212
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  • 4. 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. 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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  • 8. Energy ranking of molecular crystals using density functional theory calculations and an empirical van der waals correction.
    Neumann MA, Perrin MA.
    J Phys Chem B; 2005 Aug 18; 109(32):15531-41. PubMed ID: 16852970
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  • 10. Chiral graphene nanoribbon inside a carbon nanotube: ab initio study.
    Lebedeva IV, Popov AM, Knizhnik AA, Khlobystov AN, Potapkin BV.
    Nanoscale; 2012 Aug 07; 4(15):4522-9. PubMed ID: 22696165
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  • 11. Simple benzene derivatives adsorption on defective single-walled carbon nanotubes: a first-principles van der Waals density functional study.
    Ganji MD, Mohseni M, Bakhshandeh A.
    J Mol Model; 2013 Mar 07; 19(3):1059-67. PubMed ID: 23114431
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  • 12. Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations.
    Jurecka P, Cerný J, Hobza P, Salahub DR.
    J Comput Chem; 2007 Jan 30; 28(2):555-69. PubMed ID: 17186489
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  • 14. 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
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  • 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
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  • 17. Dynamical screening of van der Waals interactions in nanostructured solids: Sublimation of fullerenes.
    Tao J, Yang J, Rappe AM.
    J Chem Phys; 2015 Apr 28; 142(16):164302. PubMed ID: 25933759
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  • 18. Accurate description of van der Waals complexes by density functional theory including empirical corrections.
    Grimme S.
    J Comput Chem; 2004 Sep 28; 25(12):1463-73. PubMed ID: 15224390
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  • 19. Van der Waals interactions in density functional theory by combining the quantum harmonic oscillator-model with localized Wannier functions.
    Silvestrelli PL.
    J Chem Phys; 2013 Aug 07; 139(5):054106. PubMed ID: 23927242
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  • 20. 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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