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Journal Abstract Search

730 related items for PubMed ID: 22519821

  • 1. 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]

  • 2. An assessment of density functionals for predicting CO2 adsorption in diamine-functionalized metal-organic frameworks.
    Lee JH, Hyldgaard P, Neaton JB.
    J Chem Phys; 2022 Apr 21; 156(15):154113. PubMed ID: 35459296
    [Abstract] [Full Text] [Related]

  • 3. 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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  • 4. Spectroscopic characterization of van der Waals interactions in a metal organic framework with unsaturated metal centers: MOF-74-Mg.
    Nijem N, Canepa P, Kong L, Wu H, Li J, Thonhauser T, Chabal YJ.
    J Phys Condens Matter; 2012 Oct 24; 24(42):424203. PubMed ID: 23032253
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  • 5. Thermodynamic screening of metal-substituted MOFs for carbon capture.
    Koh HS, Rana MK, Hwang J, Siegel DJ.
    Phys Chem Chem Phys; 2013 Apr 07; 15(13):4573-81. PubMed ID: 23420035
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  • 6. CO2 adsorption on the copper surfaces: van der Waals density functional and TPD studies.
    Muttaqien F, Hamamoto Y, Hamada I, Inagaki K, Shiozawa Y, Mukai K, Koitaya T, Yoshimoto S, Yoshinobu J, Morikawa Y.
    J Chem Phys; 2017 Sep 07; 147(9):094702. PubMed ID: 28886627
    [Abstract] [Full Text] [Related]

  • 7. 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
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  • 9. Ligand-assisted enhancement of CO2 capture in metal-organic frameworks.
    Poloni R, Smit B, Neaton JB.
    J Am Chem Soc; 2012 Apr 18; 134(15):6714-9. PubMed ID: 22463719
    [Abstract] [Full Text] [Related]

  • 10. van der Waals exchange-correlation functionals over bulk and surface properties of transition metals.
    Avelar J, Bruix A, Garza J, Vargas R.
    J Phys Condens Matter; 2019 Aug 07; 31(31):315501. PubMed ID: 30978711
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  • 12. 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]

  • 13. 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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  • 15. Benchmarking Calculated Lattice Parameters and Energies of Molecular Crystals Using van der Waals Density Functionals.
    Carter DJ, Rohl AL.
    J Chem Theory Comput; 2014 Aug 12; 10(8):3423-37. PubMed ID: 26588311
    [Abstract] [Full Text] [Related]

  • 16. Comparing van der Waals DFT methods for water on NaCl(001) and MgO(001).
    Kebede GG, Spångberg D, Mitev PD, Broqvist P, Hermansson K.
    J Chem Phys; 2017 Feb 14; 146(6):064703. PubMed ID: 28201901
    [Abstract] [Full Text] [Related]

  • 17. 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]

  • 18. 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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