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469 related items for PubMed ID: 18566979

  • 1. DFT calculations on the electronic structures of BiOX (X = F, Cl, Br, I) photocatalysts with and without semicore Bi 5d states.
    Huang WL, Zhu Q.
    J Comput Chem; 2009 Jan 30; 30(2):183-90. PubMed ID: 18566979
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  • 2. Electronic structures and optical properties of BiOX (X = F, Cl, Br, I) via DFT calculations.
    Huang WL.
    J Comput Chem; 2009 Sep 30; 30(12):1882-91. PubMed ID: 19115282
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  • 6. Tuning band gaps and optical absorption of BiOCl through doping and strain: insight form DFT calculations.
    Zhang L, Tang ZK, Lau WM, Yin WJ, Hu SX, Liu LM.
    Phys Chem Chem Phys; 2017 Aug 09; 19(31):20968-20973. PubMed ID: 28745740
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  • 7. Comparative Analysis of the Interfacial Structure and Properties of BiOX/BiOY (X, Y = F, Cl, Br, and I) Heterostructures through DFT Calculations.
    Zhang JX, Zhao ZY.
    Inorg Chem; 2023 May 29; 62(21):8397-8406. PubMed ID: 37179491
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  • 9. The electronic structure of the four nucleotide bases in DNA, of their stacks, and of their homopolynucleotides in the absence and presence of water.
    Ladik J, Bende A, Bogár F.
    J Chem Phys; 2008 Mar 14; 128(10):105101. PubMed ID: 18345925
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  • 10. Trends in the band structures of the group-I and -II oxides.
    Mikajlo EA, Dorsett HE, Ford MJ.
    J Chem Phys; 2004 Jun 08; 120(22):10799-806. PubMed ID: 15268107
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  • 12. First-principles electronic structure study of the monoclinic crystal bismuth triborate BiB3O6.
    Yang J, Dolg M.
    J Phys Chem B; 2006 Oct 05; 110(39):19254-63. PubMed ID: 17004777
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  • 13. DFT description on electronic structure and optical absorption properties of anionic S-doped anatase TiO2.
    Tian F, Liu C.
    J Phys Chem B; 2006 Sep 14; 110(36):17866-71. PubMed ID: 16956274
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  • 15. Electronic structure of M(BH4)4, M = Zr, Hf, and U, by variable photon-energy photoelectron spectroscopy and density functional calculations.
    Green JC, de Simone M, Coreno M, Jones A, Pritchard HM, McGrady GS.
    Inorg Chem; 2005 Oct 31; 44(22):7781-93. PubMed ID: 16241127
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  • 16. Ab initio calculation of the electronic band structure, density of states and optical properties of alpha-2-methyl-1-nitroisothiourea.
    Reshak AH, Stys D, Auluck S, Kityk IV.
    J Phys Chem B; 2009 Sep 24; 113(38):12648-54. PubMed ID: 19722528
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  • 17. X-ray atomic orbital analysis of 4f and 5d electron configuration of SmB6 at 100, 165, 230 and 298 K.
    Funahashi S, Tanaka K, Iga F.
    Acta Crystallogr B; 2010 Jun 24; 66(Pt 3):292-306. PubMed ID: 20484800
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  • 20. Single-crystalline Bi(5)O(7)NO(3) nanofibers: Hydrothermal synthesis, characterization, growth mechanism, and photocatalytic properties.
    Yu S, Zhang G, Gao Y, Huang B.
    J Colloid Interface Sci; 2011 Feb 01; 354(1):322-30. PubMed ID: 21051045
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