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270 related items for PubMed ID: 22299851

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  • 3. Theoretical study of CeO2 and Ce2O3 using a screened hybrid density functional.
    Hay PJ, Martin RL, Uddin J, Scuseria GE.
    J Chem Phys; 2006 Jul 21; 125(3):34712. PubMed ID: 16863378
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  • 4. First-principles local density approximation (generalized gradient approximation) +U study of catalytic CenOm clusters: U value differs from bulk.
    Li SF, Lu H, Li P, Yang Z, Guo ZX.
    J Chem Phys; 2008 Apr 28; 128(16):164718. PubMed ID: 18447490
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  • 5. Systematic study of first-row transition-metal diatomic molecules: a self-consistent DFT+U approach.
    Kulik HJ, Marzari N.
    J Chem Phys; 2010 Sep 21; 133(11):114103. PubMed ID: 20866122
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  • 7. Cationic and anionic vacancies on the NiO(100) surface: DFT+U and hybrid functional density functional theory calculations.
    Ferrari AM, Pisani C, Cinquini F, Giordano L, Pacchioni G.
    J Chem Phys; 2007 Nov 07; 127(17):174711. PubMed ID: 17994846
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  • 11. Oxygen vacancy formation energy in Pd-doped ceria: a DFT+U study.
    Yang Z, Luo G, Lu Z, Hermansson K.
    J Chem Phys; 2007 Aug 21; 127(7):074704. PubMed ID: 17718624
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  • 14. The role of electron localization in the atomic structure of transition-metal 13-atom clusters: the example of Co13, Rh13, and Hf13.
    Piotrowski MJ, Piquini P, Cândido L, Da Silva JL.
    Phys Chem Chem Phys; 2011 Oct 14; 13(38):17242-8. PubMed ID: 21879054
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  • 15. Doping of ceria surfaces with lanthanum: a DFT + U study.
    Yeriskin I, Nolan M.
    J Phys Condens Matter; 2010 Apr 07; 22(13):135004. PubMed ID: 21389507
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  • 16. Oxygen vacancy formation in CeO2 and Ce(1-x)Zr(x)O2 solid solutions: electron localization, electrostatic potential and structural relaxation.
    Wang HF, Li HY, Gong XQ, Guo YL, Lu GZ, Hu P.
    Phys Chem Chem Phys; 2012 Dec 28; 14(48):16521-35. PubMed ID: 23080297
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  • 17. Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approximation, and hybrid functionals.
    Imamura Y, Otsuka T, Nakai H.
    J Comput Chem; 2007 Sep 28; 28(12):2067-74. PubMed ID: 17436256
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  • 20. Density functional investigations of the properties and thermochemistry of UF6 and UF5 using valence-electron and all-electron approaches.
    Batista ER, Martin RL, Hay PJ, Peralta JE, Scuseria GE.
    J Chem Phys; 2004 Aug 01; 121(5):2144-50. PubMed ID: 15260768
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