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Journal Abstract Search

425 related items for PubMed ID: 19722694

  • 21. Predicting exchange coupling constants in frustrated molecular magnets using density functional theory.
    Rudra I, Wu Q, Van Voorhis T.
    Inorg Chem; 2007 Dec 10; 46(25):10539-48. PubMed ID: 17999488
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  • 22. 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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  • 23. A star-shaped heteronuclear Cr(III)Mn(II)3 species and its precise electronic and magnetic structure: spin frustration studied by X-ray spectroscopic, magnetic, and theoretical methods.
    Prinz M, Kuepper K, Taubitz C, Raekers M, Khanra S, Biswas B, Weyhermüller T, Uhlarz M, Wosnitza J, Schnack J, Postnikov AV, Schröder C, George SJ, Neumann M, Chaudhuri P.
    Inorg Chem; 2010 Mar 01; 49(5):2093-102. PubMed ID: 20108916
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  • 24. Dimanganese catalase--spectroscopic parameters from broken-symmetry density functional theory of the superoxidized Mn(III)/Mn(IV) state.
    Sinnecker S, Neese F, Lubitz W.
    J Biol Inorg Chem; 2005 May 01; 10(3):231-8. PubMed ID: 15830216
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  • 25. Spin-polarized structural, electronic, and magnetic properties of diluted magnetic semiconductors Cd(1-x)Mn(x)S and Cd(1-x)Mn(x)Se in zinc blende phase.
    Nazir S, Ikram N, Tanveer M, Shaukat A, Saeed Y, Reshak AH.
    J Phys Chem A; 2009 May 21; 113(20):6022-7. PubMed ID: 19438272
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  • 26. Structure and nature of manganese(II) imidazole complexes in frozen aqueous solutions.
    Un S.
    Inorg Chem; 2013 Apr 01; 52(7):3803-13. PubMed ID: 23510244
    [Abstract] [Full Text] [Related]

  • 27. Magnetic susceptibility and ground-state zero-field splitting in high-spin mononuclear manganese(III) of inverted N-methylated porphyrin complexes: Mn(2-NCH3NCTPP)Br.
    Hung SW, Yang FA, Chen JH, Wang SS, Tung JY.
    Inorg Chem; 2008 Aug 18; 47(16):7202-6. PubMed ID: 18646843
    [Abstract] [Full Text] [Related]

  • 28. Direct measurement of the hyperfine and g-tensors of a Mn(III)-Mn(IV) complex in polycrystalline and frozen solution samples by high-field EPR.
    Hureau C, Blondin G, Cesario M, Un S.
    J Am Chem Soc; 2003 Sep 24; 125(38):11637-45. PubMed ID: 13129368
    [Abstract] [Full Text] [Related]

  • 29. An oximate-based hexanuclear mixed-valence Mn(III)4Mn(II)2 edge-sharing bitetrahedral core with an St = 5 spin ground state.
    Khanra S, Weyhermüller T, Chaudhuri P.
    Dalton Trans; 2008 Sep 28; (36):4885-92. PubMed ID: 18766221
    [Abstract] [Full Text] [Related]

  • 30. Magnetic anisotropy from density functional calculations. Comparison of different approaches: Mn12O12 acetate as a test case.
    van Wüllen C.
    J Chem Phys; 2009 May 21; 130(19):194109. PubMed ID: 19466823
    [Abstract] [Full Text] [Related]

  • 31. Density Functional Calculations of Electronic Structure, Charge Distribution, and Spin Coupling in Manganese-Oxo Dimer Complexes.
    Zhao XG, Richardson WH, Chen JL, Li J, Noodleman L, Tsai HL, Hendrickson DN.
    Inorg Chem; 1997 Mar 12; 36(6):1198-1217. PubMed ID: 11669688
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  • 32. Computational studies of electron paramagnetic resonance parameters for paramagnetic molybdenum complexes. 1. Method validation on small and medium-sized systems.
    Fritscher J, Hrobarik P, Kaupp M.
    J Phys Chem B; 2007 May 03; 111(17):4616-29. PubMed ID: 17408258
    [Abstract] [Full Text] [Related]

  • 33. Insights into the control of magnetic coupling in the Mn4(III) complex: from ferromagnetic to antiferromagnetic.
    Wang LL, Sun YM, Gao J, Lin XJ, Liu CB.
    Dalton Trans; 2010 Nov 14; 39(42):10249-55. PubMed ID: 20922243
    [Abstract] [Full Text] [Related]

  • 34. Origin of the zero-field splitting in mononuclear octahedral dihalide MnII complexes: an investigation by multifrequency high-field electron paramagnetic resonance and density functional theory.
    Duboc C, Phoeung T, Zein S, Pécaut J, Collomb MN, Neese F.
    Inorg Chem; 2007 Jun 11; 46(12):4905-16. PubMed ID: 17508742
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  • 35. Density functional study of electron paramagnetic resonance parameters and spin density distributions of dicopper(I) complexes with bridging azo and tetrazine radical-anion ligands.
    Remenyi C, Reviakine R, Kaupp M.
    J Phys Chem A; 2006 Mar 23; 110(11):4021-33. PubMed ID: 16539425
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  • 36. High-spin tetranuclear Mn(II)(2)Mn(IV)(2) clusters with unique Mn(ii)-Mn(iv) magnetic exchange: synthesis, structures and magnetism.
    Zhou AJ, Liu JL, Herchel R, Leng JD, Tong ML.
    Dalton Trans; 2009 May 07; (17):3182-92. PubMed ID: 19421620
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  • 37. Comparison of Experimental and Broken Symmetry Density Functional Theory Calculated Electron Paramagnetic Resonance Parameters for the Manganese Catalase Active Site in the Superoxidized MnIII/MnIV State.
    Beal NJ, Corry TA, O'Malley PJ.
    J Phys Chem B; 2018 Mar 22; 122(11):2881-2890. PubMed ID: 29470911
    [Abstract] [Full Text] [Related]

  • 38. QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case study.
    Sinnecker S, Neese F.
    J Comput Chem; 2006 Sep 22; 27(12):1463-75. PubMed ID: 16807973
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  • 39. Structural and physical characterization of tetranuclear [Mn(II)3Mn(IV)] and [Mn(II)2Mn(III)2] valence-isomer manganese complexes.
    Zaleski CM, Weng TC, Dendrinou-Samara C, Alexiou M, Kanakaraki P, Hsieh WY, Kampf J, Penner-Hahn JE, Pecoraro VL, Kessissoglou DP.
    Inorg Chem; 2008 Jul 21; 47(14):6127-36. PubMed ID: 18537236
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  • 40. Broken-symmetry density functional theory investigation on bis-nitronyl nitroxide diradicals: influence of length and aromaticity of couplers.
    Ali ME, Datta SN.
    J Phys Chem A; 2006 Mar 02; 110(8):2776-84. PubMed ID: 16494389
    [Abstract] [Full Text] [Related]

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