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Journal Abstract Search

614 related items for PubMed ID: 19672535

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  • 3. 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
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  • 7. Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+.
    Fouqueau A, Casida ME, Lawson Daku LM, Hauser A, Neese F.
    J Chem Phys; 2005 Jan 22; 122(4):44110. PubMed ID: 15740238
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  • 8. A comparative relativistic DFT and ab initio study on the structure and thermodynamics of the oxofluorides of uranium(IV), (V) and (VI).
    Shamov GA, Schreckenbach G, Vo TN.
    Chemistry; 2007 Jan 22; 13(17):4932-47. PubMed ID: 17373000
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  • 12. Ab initio study of stoichiometric gallium phosphide clusters.
    Kamal C, Ghanty TK, Banerjee A, Chakrabarti A.
    J Chem Phys; 2009 Jan 14; 130(2):024308. PubMed ID: 19154029
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  • 16. Density functional theory analysis of the structural and electronic properties of TiO2 rutile and anatase polytypes: performances of different exchange-correlation functionals.
    Labat F, Baranek P, Domain C, Minot C, Adamo C.
    J Chem Phys; 2007 Apr 21; 126(15):154703. PubMed ID: 17461655
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  • 20. DFT+U calculations of crystal lattice, electronic structure, and phase stability under pressure of TiO2 polymorphs.
    Arroyo-de Dompablo ME, Morales-García A, Taravillo M.
    J Chem Phys; 2011 Aug 07; 135(5):054503. PubMed ID: 21823708
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