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767 related items for PubMed ID: 16881651

  • 1. 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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  • 2. Spin-spin contributions to the zero-field splitting tensor in organic triplets, carbenes and biradicals-a density functional and ab initio study.
    Sinnecker S, Neese F.
    J Phys Chem A; 2006 Nov 09; 110(44):12267-75. PubMed ID: 17078624
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  • 3. 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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  • 8. 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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  • 11. 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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  • 12. Investigating magnetostructural correlations in the pseudooctahedral trans-[Ni(II){(OPPh2)(EPPh2)N}2(sol)2] complexes (E = S, Se; sol = DMF, THF) by magnetometry, HFEPR, and ab initio quantum chemistry.
    Maganas D, Krzystek J, Ferentinos E, Whyte AM, Robertson N, Psycharis V, Terzis A, Neese F, Kyritsis P.
    Inorg Chem; 2012 Jul 02; 51(13):7218-31. PubMed ID: 22697407
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  • 13. 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. Sum-over-states based multireference ab initio calculation of EPR spin Hamiltonian parameters for transition metal complexes. A case study.
    Neese F.
    Magn Reson Chem; 2004 Oct 14; 42 Spec no():S187-98. PubMed ID: 15366053
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  • 15. 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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  • 16. Family of V(III)-tristhiolato complexes relevant to functional models of vanadium nitrogenase: synthesis and electronic structure investigations by means of high-frequency and -field electron paramagnetic resonance coupled to quantum chemical computations.
    Ye S, Neese F, Ozarowski A, Smirnov D, Krzystek J, Telser J, Liao JH, Hung CH, Chu WC, Tsai YF, Wang RC, Chen KY, Hsu HF.
    Inorg Chem; 2010 Feb 01; 49(3):977-88. PubMed ID: 20028109
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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. Multireference ab initio studies of zero-field splitting and magnetic circular dichroism spectra of tetrahedral Co(II) complexes.
    Sundararajan M, Ganyushin D, Ye S, Neese F.
    Dalton Trans; 2009 Aug 14; (30):6021-36. PubMed ID: 19623403
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  • 19. Detailed ab initio first-principles study of the magnetic anisotropy in a family of trigonal pyramidal iron(II) pyrrolide complexes.
    Atanasov M, Ganyushin D, Pantazis DA, Sivalingam K, Neese F.
    Inorg Chem; 2011 Aug 15; 50(16):7460-77. PubMed ID: 21744845
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