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555 related items for PubMed ID: 18681414

  • 1. 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
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  • 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
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  • 3. 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
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  • 4. 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
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  • 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. 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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  • 7. 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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  • 9. 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
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  • 12. Detailed ab initio first-principles study of the magnetic anisotropy in a family of trigonal pyramidal iron(II) pyrrolide complexes.
    Atanasov M, Ganyushin D, Pantazis DA, Sivalingam K, Neese F.
    Inorg Chem; 2011 Aug 15; 50(16):7460-77. PubMed ID: 21744845
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  • 14. 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
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  • 15. 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
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  • 16. Zero-field splitting in nickel(II) complexes: a comparison of DFT and multi-configurational wavefunction calculations.
    Kubica A, Kowalewski J, Kruk D, Odelius M.
    J Chem Phys; 2013 Feb 14; 138(6):064304. PubMed ID: 23425468
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  • 17. 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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  • 19. Relative energy of the high-(5T2g) and low-(1A1g) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory.
    Pierloot K, Vancoillie S.
    J Chem Phys; 2008 Jan 21; 128(3):034104. PubMed ID: 18205485
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  • 20. 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
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