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970 related items for PubMed ID: 17979324

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  • 5. First-principles calculations of zero-field splitting parameters.
    Ganyushin D, Neese F.
    J Chem Phys; 2006 Jul 14; 125(2):24103. PubMed ID: 16848573
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  • 9. 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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  • 10. Ab initio and DFT studies of the spin-orbit and spin-spin contributions to the zero-field splitting tensors of triplet nitrenes with aryl scaffolds.
    Sugisaki K, Toyota K, Sato K, Shiomi D, Kitagawa M, Takui T.
    Phys Chem Chem Phys; 2011 Apr 21; 13(15):6970-80. PubMed ID: 21394333
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  • 11. The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters.
    Ganyushin D, Gilka N, Taylor PR, Marian CM, Neese F.
    J Chem Phys; 2010 Apr 14; 132(14):144111. PubMed ID: 20405989
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  • 14. Theoretical analysis of the spin Hamiltonian parameters in Co(II)S4 complexes, using density functional theory and correlated ab initio methods.
    Maganas D, Sottini S, Kyritsis P, Groenen EJ, Neese F.
    Inorg Chem; 2011 Sep 19; 50(18):8741-54. PubMed ID: 21848258
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  • 15. A density functional theory study of the zero-field splitting in high-spin nitrenes.
    Misochko EY, Korchagin DV, Bozhenko KV, Chapyshev SV, Aldoshin SM.
    J Chem Phys; 2010 Aug 14; 133(6):064101. PubMed ID: 20707555
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  • 16. 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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  • 17. Accurate calculation and modeling of the adiabatic connection in density functional theory.
    Teale AM, Coriani S, Helgaker T.
    J Chem Phys; 2010 Apr 28; 132(16):164115. PubMed ID: 20441266
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  • 18. A multiconfigurational ab initio study of the zero-field splitting in the di- and trivalent hexaquo-chromium complexes.
    Liakos DG, Ganyushin D, Neese F.
    Inorg Chem; 2009 Nov 16; 48(22):10572-80. PubMed ID: 19845329
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  • 20. A density functional study of the electronic structure and spin Hamiltonian parameters of mononuclear thiomolybdenyl complexes.
    Drew SC, Young CG, Hanson GR.
    Inorg Chem; 2007 Apr 02; 46(7):2388-97. PubMed ID: 17305330
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