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2033 related items for PubMed ID: 19508084

  • 1. Structural, electronic and magnetic properties of V(2)O(5-x): An ab initio study.
    Xiao ZR, Guo GY.
    J Chem Phys; 2009 Jun 07; 130(21):214704. PubMed ID: 19508084
    [Abstract] [Full Text] [Related]

  • 2. On the convergence of isolated neutral oxygen vacancy and divacancy properties in metal oxides using supercell models.
    Carrasco J, Lopez N, Illas F.
    J Chem Phys; 2005 Jun 08; 122(22):224705. PubMed ID: 15974701
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  • 3. First-principles calculations on the energetics, electronic structures and magnetism of SrFeO(2).
    Huang WL.
    J Comput Chem; 2009 Dec 08; 30(16):2684-93. PubMed ID: 19399774
    [Abstract] [Full Text] [Related]

  • 4. Adsorption of atomic and molecular oxygen on the LaMnO3(001) surface: ab initio supercell calculations and thermodynamics.
    Kotomin EA, Mastrikov YA, Heifets E, Maier J.
    Phys Chem Chem Phys; 2008 Aug 21; 10(31):4644-9. PubMed ID: 18665314
    [Abstract] [Full Text] [Related]

  • 5. Systematic study of compositional and synthetic control of vacancy and magnetic ordering in oxygen-deficient perovskites Ca2Fe(2-x)Mn(x)O(5+y)and CaSrFe(2-x)Mn(x)O(5+y) (x = 1/2, 2/3, and 1; y = 0-1/2).
    Ramezanipour F, Greedan JE, Cranswick LM, Garlea VO, Donaberger RL, Siewenie J.
    J Am Chem Soc; 2012 Feb 15; 134(6):3215-27. PubMed ID: 22239480
    [Abstract] [Full Text] [Related]

  • 6. The electronic properties of an oxygen vacancy at ZrO(2)-terminated (001) surfaces of a cubic PbZrO(3): computer simulations from the first principles.
    Kotomin EA, Piskunov S, Zhukovskii YF, Eglitis RI, Gopejenko A, Ellis DE.
    Phys Chem Chem Phys; 2008 Aug 07; 10(29):4258-63. PubMed ID: 18633546
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  • 7. Ab initio DFT+U study of He atom incorporation into UO(2) crystals.
    Gryaznov D, Heifets E, Kotomin E.
    Phys Chem Chem Phys; 2009 Sep 07; 11(33):7241-7. PubMed ID: 19672535
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  • 8. An ab initio study of structural properties and single vacancy defects in Wurtzite AlN.
    Hung A, Russo SP, McCulloch DG, Prawer S.
    J Chem Phys; 2004 Mar 08; 120(10):4890-6. PubMed ID: 15267350
    [Abstract] [Full Text] [Related]

  • 9. Spin-polarized structural, electronic, and magnetic properties of diluted magnetic semiconductors Cd(1-x)Mn(x)S and Cd(1-x)Mn(x)Se in zinc blende phase.
    Nazir S, Ikram N, Tanveer M, Shaukat A, Saeed Y, Reshak AH.
    J Phys Chem A; 2009 May 21; 113(20):6022-7. PubMed ID: 19438272
    [Abstract] [Full Text] [Related]

  • 10. First-principles study of structural, electronic, and multiferroic properties in BiCoO3.
    Cai MQ, Liu JC, Yang GW, Cao YL, Tan X, Chen XY, Wang YG, Wang LL, Hu WY.
    J Chem Phys; 2007 Apr 21; 126(15):154708. PubMed ID: 17461660
    [Abstract] [Full Text] [Related]

  • 11. Atomic and electronic structure of unreduced and reduced CeO2 surfaces: a first-principles study.
    Yang Z, Woo TK, Baudin M, Hermansson K.
    J Chem Phys; 2004 Apr 22; 120(16):7741-9. PubMed ID: 15267687
    [Abstract] [Full Text] [Related]

  • 12. 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]

  • 13. O2 evolution on a clean partially reduced rutile TiO2(110) surface and on the same surface precovered with Au1 and Au2: the importance of spin conservation.
    Chrétien S, Metiu H.
    J Chem Phys; 2008 Aug 21; 129(7):074705. PubMed ID: 19044790
    [Abstract] [Full Text] [Related]

  • 14. Electronic and structural properties of Ti vacancies on the (001) surface of TiS2: theoretical scanning tunneling microscopy images.
    Amzallag E, Baraille I, Martinez H, Rérat M, Loudet M, Gonbeau D.
    J Chem Phys; 2007 Feb 21; 126(7):074703. PubMed ID: 17328623
    [Abstract] [Full Text] [Related]

  • 15. First-principles investigation of the structural, magnetic and electronic properties of perovskite SrRu(1-x)Mn(x)O(3).
    Wang L, Hua L, Chen LF.
    J Phys Condens Matter; 2009 Dec 02; 21(49):495501. PubMed ID: 21836197
    [Abstract] [Full Text] [Related]

  • 16. Density functional theory based first-principle calculation of Nb-doped anatase TiO2 and its interactions with oxygen vacancies and interstitial oxygen.
    Kamisaka H, Hitosugi T, Suenaga T, Hasegawa T, Yamashita K.
    J Chem Phys; 2009 Jul 21; 131(3):034702. PubMed ID: 19624216
    [Abstract] [Full Text] [Related]

  • 17. Oxygen vacancy formation and migration in Ce(x)Th(1-x)O2 solid solution.
    Xiao HY, Weber WJ.
    J Phys Chem B; 2011 May 26; 115(20):6524-33. PubMed ID: 21542655
    [Abstract] [Full Text] [Related]

  • 18. Reduction of the (001) surface of gamma-V2O5 compared to alpha-V2O5.
    Ganduglia-Pirovano MV, Sauer J.
    J Phys Chem B; 2005 Jan 13; 109(1):374-80. PubMed ID: 16851025
    [Abstract] [Full Text] [Related]

  • 19. Confinement effects for ionic carriers in SrTiO3 ultrathin films: first-principles calculations of oxygen vacancies.
    Kotomin EA, Alexandrov V, Gryaznov D, Evarestov RA, Maier J.
    Phys Chem Chem Phys; 2011 Jan 21; 13(3):923-6. PubMed ID: 21116562
    [Abstract] [Full Text] [Related]

  • 20. Quenching of local magnetic moment in oxygen adsorbed graphene nanoribbons.
    Veiga RG, Miwa RH, Srivastava GP.
    J Chem Phys; 2008 May 28; 128(20):201101. PubMed ID: 18513000
    [Abstract] [Full Text] [Related]

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