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210 related items for PubMed ID: 19845329

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

  • 2. 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]

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

  • 4. 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]

  • 5. 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]

  • 6. Comparison of density functionals for energy and structural differences between the high- [5T2g: (t2g)4(eg)2] and low- [1A1g: (t2g)6(eg)0] spin states of the hexaquoferrous cation [Fe(H2O)6]2+.
    Fouqueau A, Mer S, Casida ME, Lawson Daku LM, Hauser A, Mineva T, Neese F.
    J Chem Phys; 2004 May 22; 120(20):9473-86. PubMed ID: 15267959
    [Abstract] [Full Text] [Related]

  • 7. Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+.
    Fouqueau A, Casida ME, Lawson Daku LM, Hauser A, Neese F.
    J Chem Phys; 2005 Jan 22; 122(4):44110. PubMed ID: 15740238
    [Abstract] [Full Text] [Related]

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

  • 9. 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]

  • 10. 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]

  • 11. 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]

  • 12. DFT-based studies on the Jahn-Teller effect in 3d hexacyanometalates with orbitally degenerate ground states.
    Atanasov M, Comba P, Daul CA, Hauser A.
    J Phys Chem A; 2007 Sep 20; 111(37):9145-63. PubMed ID: 17718456
    [Abstract] [Full Text] [Related]

  • 13. Jahn-Teller effect in van der Waals complexes; Ar-C6H6 + and Ar-C6D6 +.
    van der Avoird A, Lotrich VF.
    J Chem Phys; 2004 Jun 01; 120(21):10069-83. PubMed ID: 15268029
    [Abstract] [Full Text] [Related]

  • 14. Analysis and interpretation of metal-radical coupling in a series of square planar nickel complexes: correlated Ab initio and density functional investigation of [Ni(L(ISQ))(2)] (L(ISQ)=3,5-di-tert-butyl-o-diiminobenzosemiquinonate(1-)).
    Herebian D, Wieghardt KE, Neese F.
    J Am Chem Soc; 2003 Sep 10; 125(36):10997-1005. PubMed ID: 12952481
    [Abstract] [Full Text] [Related]

  • 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
    [Abstract] [Full Text] [Related]

  • 16. The electronic spectrum of AgCl2: ab initio benchmark versus density-functional theory calculations on the lowest ligand-field states including spin-orbit effects.
    Ramírez-Solís A, Poteau R, Daudey JP.
    J Chem Phys; 2006 Jan 21; 124(3):034307. PubMed ID: 16438583
    [Abstract] [Full Text] [Related]

  • 17. 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]

  • 18. Electronic structure of selected FeNO7 complexes in heme and non-heme architectures: a density functional and multireference ab initio study.
    Radoń M, Broclawik E, Pierloot K.
    J Phys Chem B; 2010 Jan 28; 114(3):1518-28. PubMed ID: 20047294
    [Abstract] [Full Text] [Related]

  • 19. Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface.
    Wang Y, Braams BJ, Bowman JM, Carter S, Tew DP.
    J Chem Phys; 2008 Jun 14; 128(22):224314. PubMed ID: 18554020
    [Abstract] [Full Text] [Related]

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

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