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Journal Abstract Search

210 related items for PubMed ID: 19845329

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  • 43. Assessment of density functionals for the high-spin/low-spin energy difference in the low-spin iron(II) tris(2,2'-bipyridine) complex.
    Lawson Daku LM, Vargas A, Hauser A, Fouqueau A, Casida ME.
    Chemphyschem; 2005 Jul 11; 6(7):1393-410. PubMed ID: 15968698
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  • 44. Magnetostructural relations from a combined ab initio and ligand field analysis for the nonintuitive zero-field splitting in Mn(III) complexes.
    Maurice R, de Graaf C, Guihéry N.
    J Chem Phys; 2010 Aug 28; 133(8):084307. PubMed ID: 20815569
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  • 46. Ab initio calculations for the Zn 2s and 2p core level binding energies in Zn oxo compounds and ZnO.
    Rössler N, Kotsis K, Staemmler V.
    Phys Chem Chem Phys; 2006 Feb 14; 8(6):697-706. PubMed ID: 16482309
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  • 48. Tailoring transition metal complexes for nonlinear optics applications. 2. A theoretical investigation of the second-order nonlinear optical properties of M(CO)(5)L complexes (M = Cr, W; L = Py, PyCHO, Pyz, PyzBF(3), BPE, BPEBF(3)).
    Bruschi M, Fantucci P, Pizzotti M.
    J Phys Chem A; 2005 Oct 27; 109(42):9637-45. PubMed ID: 16866417
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  • 51. A ULFC method for d(4)(D(2d)) ions and a study of the spin singlets contributions to zero-field splitting of Cr(2+) ions in zinc sulfide crystals.
    Cheng L, Xiao-Yu K, Kang-Wei Z.
    J Phys Chem A; 2007 Nov 01; 111(43):11110-5. PubMed ID: 17918816
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  • 53. The structure and binding energies of the van der Waals complexes of Ar and N2 with phenol and its cation, studied by high level ab initio and density functional theory calculations.
    Vincent MA, Hillier IH, Morgado CA, Burton NA, Shan X.
    J Chem Phys; 2008 Jan 28; 128(4):044313. PubMed ID: 18247955
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