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156 related items for PubMed ID: 20707555

  • 1. 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
    [Abstract] [Full Text] [Related]

  • 2. 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
    [Abstract] [Full Text] [Related]

  • 3. 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
    [Abstract] [Full Text] [Related]

  • 4. 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
    [Abstract] [Full Text] [Related]

  • 5. 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
    [Abstract] [Full Text] [Related]

  • 6. First-principles calculations of zero-field splitting parameters.
    Ganyushin D, Neese F.
    J Chem Phys; 2006 Jul 14; 125(2):24103. PubMed ID: 16848573
    [Abstract] [Full Text] [Related]

  • 7. W-band EPR studies of high-spin nitrenes with large spin-orbit contribution to zero-field splitting.
    Akimov A, Masitov A, Korchagin D, Chapyshev S, Misochko E, Savitsky A.
    J Chem Phys; 2015 Aug 28; 143(8):084313. PubMed ID: 26328849
    [Abstract] [Full Text] [Related]

  • 8. 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
    [Abstract] [Full Text] [Related]

  • 9. EPR studies on branched high-spin arylnitrenes.
    Chapyshev SV, Korchagin DV, Budyka MF, Gavrishova TN, Neuhaus P, Sander W.
    Chemphyschem; 2012 Aug 06; 13(11):2721-8. PubMed ID: 22693143
    [Abstract] [Full Text] [Related]

  • 10. High-spin organic molecules with dominant spin-orbit contribution and unprecedentedly large magnetic anisotropy.
    Misochko EY, Akimov AV, Masitov AA, Korchagin DV, Yakushchenko IK, Chapyshev SV.
    J Chem Phys; 2012 Aug 14; 137(6):064308. PubMed ID: 22897274
    [Abstract] [Full Text] [Related]

  • 11. 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
    [Abstract] [Full Text] [Related]

  • 12. 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
    [Abstract] [Full Text] [Related]

  • 13. Spin-orbit contributions in high-spin nitrenes/carbenes: a hybrid CASSCF/MRMP2 study of zero-field splitting tensors.
    Sugisaki K, Toyota K, Sato K, Shiomi D, Kitagawa M, Takui T.
    Chemphyschem; 2010 Oct 04; 11(14):3146-51. PubMed ID: 20715279
    [Abstract] [Full Text] [Related]

  • 14. 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
    [Abstract] [Full Text] [Related]

  • 15. Heavy atom effect on magnetic anisotropy of matrix-isolated monobromine substituted septet trinitrene.
    Misochko EY, Masitov AA, Akimov AV, Korchagin DV, Chapyshev SV.
    J Phys Chem A; 2015 Mar 19; 119(11):2413-9. PubMed ID: 25350487
    [Abstract] [Full Text] [Related]

  • 16. An ab initio MO study of heavy atom effects on the zero-field splitting tensors of high-spin nitrenes: how the spin-orbit contributions are affected.
    Sugisaki K, Toyota K, Sato K, Shiomi D, Kitagawa M, Takui T.
    Phys Chem Chem Phys; 2014 May 21; 16(19):9171-81. PubMed ID: 24710019
    [Abstract] [Full Text] [Related]

  • 17. Spin ground state and magnetic properties of cobalt(II): relativistic DFT calculations guided by EPR measurements of bis(2,4-acetylacetonate)cobalt(II)-based complexes.
    Pietrzyk P, Srebro M, Radoń M, Sojka Z, Michalak A.
    J Phys Chem A; 2011 Mar 24; 115(11):2316-24. PubMed ID: 21351791
    [Abstract] [Full Text] [Related]

  • 18. Strain effects in electron spin resonance spectroscopy of quintet 2,6-bis(4'-nitrenophenyl)-4-phenylpyridine.
    Chapyshev SV, Korchagin DV, Budyka MF, Gavrishova TN, Neuhaus P, Sander W.
    J Phys Chem A; 2011 Aug 04; 115(30):8419-25. PubMed ID: 21682299
    [Abstract] [Full Text] [Related]

  • 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
    [Abstract] [Full Text] [Related]

  • 20. 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
    [Abstract] [Full Text] [Related]

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