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200 related items for PubMed ID: 15366053

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  • 3. Importance of direct spin-spin coupling and spin-flip excitations for the zero-field splittings of transition metal complexes: a case study.
    Neese F.
    J Am Chem Soc; 2006 Aug 09; 128(31):10213-22. PubMed ID: 16881651
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  • 7. Ab initio multireference configuration-interaction theoretical study on the low-lying spin states in binuclear transition-metal complex: magnetic exchange of [(NH3)5Cr(mu-OH)Cr(NH3)5]5+ and [Cl3FeOFeCl3]2-.
    Wang B, Wei H, Wang M, Chen Z.
    J Chem Phys; 2005 May 22; 122(20):204310. PubMed ID: 15945727
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  • 8. SPOCK.CI: a multireference spin-orbit configuration interaction method for large molecules.
    Kleinschmidt M, Tatchen J, Marian CM.
    J Chem Phys; 2006 Mar 28; 124(12):124101. PubMed ID: 16599656
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  • 11. 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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  • 16. QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case study.
    Sinnecker S, Neese F.
    J Comput Chem; 2006 Sep 27; 27(12):1463-75. PubMed ID: 16807973
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  • 19. The electronic spectrum of AgCl2: ab initio benchmark versus density-functional theory calculations on the lowest ligand-field states including spin-orbit effects.
    Ramírez-Solís A, Poteau R, Daudey JP.
    J Chem Phys; 2006 Jan 21; 124(3):034307. PubMed ID: 16438583
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  • 20. Relativistic spin-orbit effects on hyperfine coupling tensors by density-functional theory.
    Arbuznikov AV, Vaara J, Kaupp M.
    J Chem Phys; 2004 Feb 01; 120(5):2127-39. PubMed ID: 15268351
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