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244 related items for PubMed ID: 22113927

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  • 2. Electronic structure of a weakly antiferromagnetically coupled Mn(II)Mn(III) model relevant to manganese proteins: a combined EPR, 55Mn-ENDOR, and DFT study.
    Cox N, Ames W, Epel B, Kulik LV, Rapatskiy L, Neese F, Messinger J, Wieghardt K, Lubitz W.
    Inorg Chem; 2011 Sep 05; 50(17):8238-51. PubMed ID: 21834536
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  • 3. Calculating the electron paramagnetic resonance parameters of exchange coupled transition metal complexes using broken symmetry density functional theory: application to a MnIII/MnIV model compound.
    Sinnecker S, Neese F, Noodleman L, Lubitz W.
    J Am Chem Soc; 2004 Mar 03; 126(8):2613-22. PubMed ID: 14982471
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  • 8. Orbital Configuration of the Valence Electrons, Ligand Field Symmetry, and Manganese Oxidation States of the Photosynthetic Water Oxidizing Complex: Analysis of the S(2) State Multiline EPR Signals.
    Zheng M, Dismukes GC.
    Inorg Chem; 1996 May 22; 35(11):3307-3319. PubMed ID: 11666533
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  • 9. Consistent simulation of X- and Q-band EPR spectra of an unsymmetric dinuclear Mn2(II,III) complex.
    Huang P, Shaikh N, Anderlund MF, Styring S, Hammarström L.
    J Inorg Biochem; 2006 May 22; 100(5-6):1139-46. PubMed ID: 16574232
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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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  • 11. Density functional calculations of (55)Mn, (14)N and (13)C electron paramagnetic resonance parameters support an energetically feasible model system for the S(2) state of the oxygen-evolving complex of photosystem II.
    Schinzel S, Schraut J, Arbuznikov AV, Siegbahn PE, Kaupp M.
    Chemistry; 2010 Sep 10; 16(34):10424-38. PubMed ID: 20645339
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  • 12. High-field EPR investigations of Mn(III)Mn(IV) and Mn(II)Mn(III) states of dimanganese catalase and related model systems.
    Teutloff C, Schäfer KO, Sinnecker S, Barynin V, Bittl R, Wieghardt K, Lendzian F, Lubitz W.
    Magn Reson Chem; 2005 Nov 10; 43 Spec no.():S51-64. PubMed ID: 16235205
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  • 14. Structure of the oxygen-evolving complex of photosystem II: information on the S(2) state through quantum chemical calculation of its magnetic properties.
    Pantazis DA, Orio M, Petrenko T, Zein S, Lubitz W, Messinger J, Neese F.
    Phys Chem Chem Phys; 2009 Aug 21; 11(31):6788-98. PubMed ID: 19639153
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  • 16. ESR analyses of picket fence MnII and 6th ligand coordinated FeIII porphyrins (S = 5/2) and a CoII(hfac) complex (S = 3/2) with sizable ZFS parameters revisited: a full spin Hamiltonian approach and quantum chemical calculations.
    Yamane T, Sugisaki K, Matsuoka H, Sato K, Toyota K, Shiomi D, Takui T.
    Dalton Trans; 2018 Nov 27; 47(46):16429-16444. PubMed ID: 30350831
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  • 17. Hyperfine tensors for a model system for the oxygen evolving complex of photosystem II: calculation of the anisotropy shift that occurs beyond the strong exchange limit.
    Mehlich C, van Wüllen C.
    Phys Chem Chem Phys; 2019 Oct 24; 21(41):22902-22909. PubMed ID: 31595895
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  • 18. Electronic structure of the Mn4OxCa cluster in the S0 and S2 states of the oxygen-evolving complex of photosystem II based on pulse 55Mn-ENDOR and EPR spectroscopy.
    Kulik LV, Epel B, Lubitz W, Messinger J.
    J Am Chem Soc; 2007 Nov 07; 129(44):13421-35. PubMed ID: 17927172
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  • 19. Broken symmetry approach to density functional calculation of magnetic anisotropy or zero field splittings for multinuclear complexes with antiferromagnetic coupling.
    van Wüllen C.
    J Phys Chem A; 2009 Oct 29; 113(43):11535-40. PubMed ID: 19708660
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  • 20. 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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