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233 related items for PubMed ID: 23927242

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

  • 2. 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]

  • 3. van der Waals interactions in DFT using Wannier functions without empirical parameters.
    Silvestrelli PL, Ambrosetti A.
    J Chem Phys; 2019 Apr 28; 150(16):164109. PubMed ID: 31042875
    [Abstract] [Full Text] [Related]

  • 4. Van der Waals interactions at surfaces by density functional theory using Wannier functions.
    Silvestrelli PL, Benyahia K, Grubisiĉ S, Ancilotto F, Toigo F.
    J Chem Phys; 2009 Feb 21; 130(7):074702. PubMed ID: 19239304
    [Abstract] [Full Text] [Related]

  • 5. Van der Waals interactions in density functional theory using Wannier functions.
    Silvestrelli PL.
    J Phys Chem A; 2009 Apr 30; 113(17):5224-34. PubMed ID: 19344144
    [Abstract] [Full Text] [Related]

  • 6. Van der Waals interactions in DFT made easy by Wannier functions.
    Silvestrelli PL.
    Phys Rev Lett; 2008 Feb 08; 100(5):053002. PubMed ID: 18352369
    [Abstract] [Full Text] [Related]

  • 7. Van der Waals-corrected density functional theory: benchmarking for hydrogen-nanotube and nanotube-nanotube interactions.
    Du AJ, Smith SC.
    Nanotechnology; 2005 Oct 08; 16(10):2118-23. PubMed ID: 20817982
    [Abstract] [Full Text] [Related]

  • 8. 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]

  • 9. 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]

  • 10. 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]

  • 11. 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]

  • 12. Many-body van der Waals interactions in molecules and condensed matter.
    DiStasio RA, Gobre VV, Tkatchenko A.
    J Phys Condens Matter; 2014 May 28; 26(21):213202. PubMed ID: 24805055
    [Abstract] [Full Text] [Related]

  • 13. 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]

  • 14. FDE-vdW: A van der Waals inclusive subsystem density-functional theory.
    Kevorkyants R, Eshuis H, Pavanello M.
    J Chem Phys; 2014 Jul 28; 141(4):044127. PubMed ID: 25084901
    [Abstract] [Full Text] [Related]

  • 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
    [Abstract] [Full Text] [Related]

  • 16. Calculating dispersion interactions using maximally localized Wannier functions.
    Andrinopoulos L, Hine ND, Mostofi AA.
    J Chem Phys; 2011 Oct 21; 135(15):154105. PubMed ID: 22029295
    [Abstract] [Full Text] [Related]

  • 17. 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]

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

  • 19. 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]

  • 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
    [Abstract] [Full Text] [Related]

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