These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


Pubmed for Handhelds

PUBMED FOR HANDHELDS

Journal Abstract Search

590 related items for PubMed ID: 18072763

  • 1. 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]

  • 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. 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]

  • 4. 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]

  • 5. 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]

  • 6. 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]

  • 7. Family of V(III)-tristhiolato complexes relevant to functional models of vanadium nitrogenase: synthesis and electronic structure investigations by means of high-frequency and -field electron paramagnetic resonance coupled to quantum chemical computations.
    Ye S, Neese F, Ozarowski A, Smirnov D, Krzystek J, Telser J, Liao JH, Hung CH, Chu WC, Tsai YF, Wang RC, Chen KY, Hsu HF.
    Inorg Chem; 2010 Feb 01; 49(3):977-88. PubMed ID: 20028109
    [Abstract] [Full Text] [Related]

  • 8. 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]

  • 9. Syntheses, X-ray structures, solid state high-field electron paramagnetic resonance, and density-functional theory investigations on chloro and aqua Mn(II) mononuclear complexes with amino-pyridine pentadentate ligands.
    Hureau C, Groni S, Guillot R, Blondin G, Duboc C, Anxolabéhère-Mallart E.
    Inorg Chem; 2008 Oct 20; 47(20):9238-47. PubMed ID: 18817370
    [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. Definition of magneto-structural correlations for the MnII ion.
    Duboc C, Collomb MN, Pécaut J, Deronzier A, Neese F.
    Chemistry; 2008 Oct 28; 14(21):6498-509. PubMed ID: 18543265
    [Abstract] [Full Text] [Related]

  • 12. Structural characterization and electronic properties determination by high-field and high-frequency EPR of a series of five-coordinated Mn(II) complexes.
    Mantel C, Baffert C, Romero I, Deronzier A, Pécaut J, Collomb MN, Duboc C.
    Inorg Chem; 2004 Oct 04; 43(20):6455-63. PubMed ID: 15446897
    [Abstract] [Full Text] [Related]

  • 13. 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]

  • 14. 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]

  • 15. General molecular mechanics method for transition metal carboxylates and its application to the multiple coordination modes in mono- and dinuclear Mn(II) complexes.
    Deeth RJ.
    Inorg Chem; 2008 Aug 04; 47(15):6711-25. PubMed ID: 18597447
    [Abstract] [Full Text] [Related]

  • 16. 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]

  • 17. Exchange interactions and zero-field splittings in C3-symmetric Mn(III)6Fe(III): using molecular recognition for the construction of a series of high spin complexes based on the triplesalen ligand.
    Glaser T, Heidemeier M, Krickemeyer E, Bögge H, Stammler A, Fröhlich R, Bill E, Schnack J.
    Inorg Chem; 2009 Jan 19; 48(2):607-20. PubMed ID: 19072685
    [Abstract] [Full Text] [Related]

  • 18. 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]

  • 19. A new quantum chemical approach to the magnetic properties of oligonuclear transition-metal complexes: application to a model for the tetranuclear manganese cluster of photosystem II.
    Pantazis DA, Orio M, Petrenko T, Zein S, Bill E, Lubitz W, Messinger J, Neese F.
    Chemistry; 2009 Aug 18; 15(20):5108-23. PubMed ID: 19326375
    [Abstract] [Full Text] [Related]

  • 20. Tailoring transition metal complexes for nonlinear optics applications. 2. A theoretical investigation of the second-order nonlinear optical properties of M(CO)(5)L complexes (M = Cr, W; L = Py, PyCHO, Pyz, PyzBF(3), BPE, BPEBF(3)).
    Bruschi M, Fantucci P, Pizzotti M.
    J Phys Chem A; 2005 Oct 27; 109(42):9637-45. PubMed ID: 16866417
    [Abstract] [Full Text] [Related]

    Page: [Next] [New Search]
    of 30.