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2578 related items for PubMed ID: 17078624

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  • 4. 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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  • 5. Ab initio and coupled-perturbed density functional theory estimation of zero-field splittings in MnII transition metal complexes.
    Zein S, Neese F.
    J Phys Chem A; 2008 Aug 28; 112(34):7976-83. PubMed ID: 18681414
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  • 6. 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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  • 7. A systematic density functional study of the zero-field splitting in Mn(II) coordination compounds.
    Zein S, Duboc C, Lubitz W, Neese F.
    Inorg Chem; 2008 Jan 07; 47(1):134-42. PubMed ID: 18072763
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  • 11. Density functional restricted-unrestricted approach for nonlinear properties: application to electron paramagnetic resonance parameters of square planar copper complexes.
    Rinkevicius Z, de Almeida KJ, Vahtras O.
    J Chem Phys; 2008 Aug 14; 129(6):064109. PubMed ID: 18715053
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  • 14. Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory.
    Neese F.
    J Chem Phys; 2007 Oct 28; 127(16):164112. PubMed ID: 17979324
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  • 15. Geometry optimization of radicaloid systems using improved virtual orbital-complete active space configuration interaction (IVO-CASCI) analytical gradient method.
    Chattopadhyay S, Chaudhuri RK, Freed KF.
    J Phys Chem A; 2011 Apr 28; 115(16):3665-78. PubMed ID: 20586459
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  • 16. 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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  • 17. Calculation of zero-field splitting parameters: comparison of a two-component noncolinear spin-density-functional method and a one-component perturbational approach.
    Reviakine R, Arbuznikov AV, Tremblay JC, Remenyi C, Malkina OL, Malkin VG, Kaupp M.
    J Chem Phys; 2006 Aug 07; 125(5):054110. PubMed ID: 16942206
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  • 18. 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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  • 19. Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations.
    Neese F.
    J Chem Phys; 2005 Jan 15; 122(3):34107. PubMed ID: 15740192
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  • 20. Spin-orbit coupling of DFT/MRCI wavefunctions: method, test calculations, and application to thiophene.
    Kleinschmidt M, Tatchen J, Marian CM.
    J Comput Chem; 2002 Jun 15; 23(8):824-33. PubMed ID: 12012359
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