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1460 related items for PubMed ID: 20828179

  • 1. Systematic theoretical study of the zero-field splitting in coordination complexes of Mn(III). Density functional theory versus multireference wave function approaches.
    Duboc C, Ganyushin D, Sivalingam K, Collomb MN, Neese F.
    J Phys Chem A; 2010 Oct 07; 114(39):10750-8. PubMed ID: 20828179
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  • 2. 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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  • 10. 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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  • 12. X-Band Electron Paramagnetic Resonance Comparison of Mononuclear Mn(IV)-oxo and Mn(IV)-hydroxo Complexes and Quantum Chemical Investigation of Mn(IV) Zero-Field Splitting.
    Leto DF, Massie AA, Colmer HE, Jackson TA.
    Inorg Chem; 2016 Apr 04; 55(7):3272-82. PubMed ID: 27002928
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  • 13. Syntheses, X-ray structures, solid state high-field electron paramagnetic resonance, and density-functional theory investigations on chloro and aqua Mn(II) mononuclear complexes with amino-pyridine pentadentate ligands.
    Hureau C, Groni S, Guillot R, Blondin G, Duboc C, Anxolabéhère-Mallart E.
    Inorg Chem; 2008 Oct 20; 47(20):9238-47. PubMed ID: 18817370
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  • 14. A combined high-field EPR and quantum chemical study on a weakly ferromagnetically coupled dinuclear Mn(III) complex. A complete analysis of the EPR spectrum beyond the strong coupling limit.
    Retegan M, Collomb MN, Neese F, Duboc C.
    Phys Chem Chem Phys; 2013 Jan 07; 15(1):223-34. PubMed ID: 23160651
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  • 15. 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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