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542 related items for PubMed ID: 20024388

  • 1. The method of local increments for the calculation of adsorption energies of atoms and small molecules on solid surfaces. Part I. A single Cu atom on the polar surfaces of ZnO.
    Schmitt I, Fink K, Staemmler V.
    Phys Chem Chem Phys; 2009 Dec 21; 11(47):11196-206. PubMed ID: 20024388
    [Abstract] [Full Text] [Related]

  • 2. Method of local increments for the calculation of adsorption energies of atoms and small molecules on solid surfaces. 2. CO/MgO(001).
    Staemmler V.
    J Phys Chem A; 2011 Jun 30; 115(25):7153-60. PubMed ID: 21513315
    [Abstract] [Full Text] [Related]

  • 3. Ab initio cluster calculations on the electronic structure of oxygen vacancies at the polar ZnO(0001) surface and on the adsorption of H2, CO, and CO2 at these sites.
    Fink K.
    Phys Chem Chem Phys; 2006 Apr 07; 8(13):1482-9. PubMed ID: 16633631
    [Abstract] [Full Text] [Related]

  • 4. Ab initio calculations for the Zn 2s and 2p core level binding energies in Zn oxo compounds and ZnO.
    Rössler N, Kotsis K, Staemmler V.
    Phys Chem Chem Phys; 2006 Feb 14; 8(6):697-706. PubMed ID: 16482309
    [Abstract] [Full Text] [Related]

  • 5. Adsorption of single Cu atoms at differently stabilized polar ZnO surfaces: An ab initio study.
    Hegemann I, Schwaebe A, Fink K.
    J Comput Chem; 2008 Oct 14; 29(13):2302-10. PubMed ID: 18548524
    [Abstract] [Full Text] [Related]

  • 6. Density functional study of the interaction between small Au clusters, Au(n) (n=1-7) and the rutile TiO2 surface. II. Adsorption on a partially reduced surface.
    Chrétien S, Metiu H.
    J Chem Phys; 2007 Dec 28; 127(24):244708. PubMed ID: 18163696
    [Abstract] [Full Text] [Related]

  • 7. Cluster and periodic DFT calculations: the adsorption of atomic nitrogen on M(111) (M = Cu, Ag, Au) surfaces.
    Wang GC, Jiang L, Pang XY, Nakamura J.
    J Phys Chem B; 2005 Sep 29; 109(38):17943-50. PubMed ID: 16853303
    [Abstract] [Full Text] [Related]

  • 8. Parallel, linear-scaling building-block and embedding method based on localized orbitals and orbital-specific basis sets.
    Seijo L, Barandiarán Z.
    J Chem Phys; 2004 Oct 08; 121(14):6698-709. PubMed ID: 15473725
    [Abstract] [Full Text] [Related]

  • 9. Optimization of selected molecular orbitals in group basis sets.
    Ferenczy GG, Adams WH.
    J Chem Phys; 2009 Apr 07; 130(13):134108. PubMed ID: 19355718
    [Abstract] [Full Text] [Related]

  • 10. Application of the frozen atom approximation to the GB/SA continuum model for solvation free energy.
    Guvench O, Weiser J, Shenkin P, Kolossváry I, Still WC.
    J Comput Chem; 2002 Jan 30; 23(2):214-21. PubMed ID: 11924735
    [Abstract] [Full Text] [Related]

  • 11. Open-shell localized Hartree-Fock method based on the generalized adiabatic connection Kohn-Sham formalism for a self-consistent treatment of excited states.
    Vitale V, Della Sala F, Görling A.
    J Chem Phys; 2005 Jun 22; 122(24):244102. PubMed ID: 16035741
    [Abstract] [Full Text] [Related]

  • 12. Dynamically screened local correlation method using enveloping localized orbitals.
    Auer AA, Nooijen M.
    J Chem Phys; 2006 Jul 14; 125(2):24104. PubMed ID: 16848574
    [Abstract] [Full Text] [Related]

  • 13. Adsorption of atoms on cu surfaces: a density functional theory study.
    Pang XY, Xue LQ, Wang GC.
    Langmuir; 2007 Apr 24; 23(9):4910-7. PubMed ID: 17388612
    [Abstract] [Full Text] [Related]

  • 14. Ab initio calculations of the O1s XPS spectra of ZnO and Zn oxo compounds.
    Kotsis K, Staemmler V.
    Phys Chem Chem Phys; 2006 Apr 07; 8(13):1490-8. PubMed ID: 16633632
    [Abstract] [Full Text] [Related]

  • 15. A natural linear scaling coupled-cluster method.
    Flocke N, Bartlett RJ.
    J Chem Phys; 2004 Dec 08; 121(22):10935-44. PubMed ID: 15634043
    [Abstract] [Full Text] [Related]

  • 16. Adsorption of naphthalene and quinoline on Pt, Pd and Rh: a DFT study.
    Santarossa G, Iannuzzi M, Vargas A, Baiker A.
    Chemphyschem; 2008 Feb 22; 9(3):401-13. PubMed ID: 18236490
    [Abstract] [Full Text] [Related]

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  • 18. Analysis of O(2) adsorption on binary-alloy clusters of gold: energetics and correlations.
    Joshi AM, Delgass WN, Thomson KT.
    J Phys Chem B; 2006 Nov 23; 110(46):23373-87. PubMed ID: 17107188
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