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150 related items for PubMed ID: 17464390

  • 1. Computational investigation of the Bi lone-pairs in monoclinic bismuth triborate BiB3O6.
    Yang J, Dolg M.
    Phys Chem Chem Phys; 2007 May 07; 9(17):2094-102. PubMed ID: 17464390
    [Abstract] [Full Text] [Related]

  • 2. 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
    [Abstract] [Full Text] [Related]

  • 3. Structure and bonding in SnWO4, PbWO4, and BiVO4: lone pairs vs inert pairs.
    Stoltzfus MW, Woodward PM, Seshadri R, Klepeis JH, Bursten B.
    Inorg Chem; 2007 May 14; 46(10):3839-50. PubMed ID: 17441708
    [Abstract] [Full Text] [Related]

  • 4. Electronic structure and optical properties of monoclinic clinobisvanite BiVO4.
    Zhao Z, Li Z, Zou Z.
    Phys Chem Chem Phys; 2011 Mar 14; 13(10):4746-53. PubMed ID: 21283853
    [Abstract] [Full Text] [Related]

  • 5. Effect of Stereochemically Active Electron Lone Pairs on Magnetic Ordering in Trivanadates.
    Agbeworvi G, Zaheer W, Ponis JD, Handy JV, Ayala JR, Andrews JL, Schofield P, Jaye C, Weiland C, Fischer DA, Banerjee S.
    Inorg Chem; 2023 Aug 14; 62(32):12965-12975. PubMed ID: 37531196
    [Abstract] [Full Text] [Related]

  • 6. Toggling Stereochemical Activity through Interstitial Positioning of Cations between 2D V2O5 Double Layers.
    Agbeworvi G, Zaheer W, Handy JV, Andrews JL, Perez-Beltran S, Jaye C, Weiland C, Fischer DA, Balbuena PB, Banerjee S.
    Chem Mater; 2023 Sep 12; 35(17):7175-7188. PubMed ID: 38357226
    [Abstract] [Full Text] [Related]

  • 7. Lone electron-pair enhancement of SHG responses in eulytite-type compounds: A(II)(3)M(III)(PO(4))(3) (A = Pb, M = Bi; A = Ba, M = Bi, La).
    Zhang WL, Lin XS, Zhang H, Wang JY, Lin CS, He ZZ, Cheng WD.
    Dalton Trans; 2010 Feb 14; 39(6):1546-51. PubMed ID: 20104316
    [Abstract] [Full Text] [Related]

  • 8. On the stereochemical inertness of the auride lone pair: ab initio studies of AAu (A = K, Rb, Cs).
    Miao M, Brgoch J, Krishnapriyan A, Goldman A, Kurzman JA, Seshadri R.
    Inorg Chem; 2013 Jul 15; 52(14):8183-9. PubMed ID: 23822069
    [Abstract] [Full Text] [Related]

  • 9. Molecular orbitals of the oxocarbons (CO)n, n = 2-6. Why does (CO)4 have a triplet ground state?
    Bao X, Zhou X, Flener Lovitt C, Venkatraman A, Hrovat DA, Gleiter R, Hoffmann R, Borden WT.
    J Am Chem Soc; 2012 Jun 20; 134(24):10259-70. PubMed ID: 22687146
    [Abstract] [Full Text] [Related]

  • 10. Why the hydration energy of Au+ is larger for the second water molecule than the first one: skewed orbitals overlap.
    Lee HM, Diefenbach M, Suh SB, Tarakeshwar P, Kim KS.
    J Chem Phys; 2005 Aug 15; 123(7):074328. PubMed ID: 16229591
    [Abstract] [Full Text] [Related]

  • 11. The activity of lone pair contributing to SHG response in bismuth borates: a combination investigation from experiment and DFT calculation.
    Hu C, Mutailipu M, Wang Y, Guo F, Yang Z, Pan S.
    Phys Chem Chem Phys; 2017 Sep 27; 19(37):25270-25276. PubMed ID: 28805853
    [Abstract] [Full Text] [Related]

  • 12. Lead-poisoned zinc fingers: quantum mechanical exploration of structure, coordination, and electronic excitations.
    Jarzecki AA.
    Inorg Chem; 2007 Sep 03; 46(18):7509-21. PubMed ID: 17676837
    [Abstract] [Full Text] [Related]

  • 13. Designed ferromagnetic, ferroelectric Bi(2)NiMnO(6).
    Azuma M, Takata K, Saito T, Ishiwata S, Shimakawa Y, Takano M.
    J Am Chem Soc; 2005 Jun 22; 127(24):8889-92. PubMed ID: 15954797
    [Abstract] [Full Text] [Related]

  • 14. Theoretical study on molecular property of protactinium(V) and uranium(VI) oxocations: why does protactinium(V) form monooxo cations in aqueous solution?
    Toraishi T, Tsuneda T, Tanaka S.
    J Phys Chem A; 2006 Dec 14; 110(49):13303-9. PubMed ID: 17149850
    [Abstract] [Full Text] [Related]

  • 15. 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
    [Abstract] [Full Text] [Related]

  • 16. Momentum-Resolved Electronic Structure of the High-T_{c} Superconductor Parent Compound BaBiO_{3}.
    Plumb NC, Gawryluk DJ, Wang Y, Ristić Z, Park J, Lv BQ, Wang Z, Matt CE, Xu N, Shang T, Conder K, Mesot J, Johnston S, Shi M, Radović M.
    Phys Rev Lett; 2016 Jul 15; 117(3):037002. PubMed ID: 27472130
    [Abstract] [Full Text] [Related]

  • 17. Influence of the anion on lone pair formation in Sn(II) monochalcogenides: a DFT study.
    Walsh A, Watson GW.
    J Phys Chem B; 2005 Oct 13; 109(40):18868-75. PubMed ID: 16853428
    [Abstract] [Full Text] [Related]

  • 18. Modulation of the Bi3+ 6s2 Lone Pair State in Perovskites for High-Mobility p-Type Oxide Semiconductors.
    Shi J, Rubinstein EA, Li W, Zhang J, Yang Y, Lee TL, Qin C, Yan P, MacManus-Driscoll JL, Scanlon DO, Zhang KHL.
    Adv Sci (Weinh); 2022 Feb 13; 9(6):e2104141. PubMed ID: 34997681
    [Abstract] [Full Text] [Related]

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  • 20. First-principles study of the BiMO4 antisite defect in the Bi12MO20 (M=Si, Ge, Ti) sillenite compounds.
    Lima AF, Lalic MV.
    J Phys Condens Matter; 2013 Dec 11; 25(49):495505. PubMed ID: 24214846
    [Abstract] [Full Text] [Related]

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