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Journal Abstract Search

555 related items for PubMed ID: 18681414

  • 21. Performance of nonrelativistic and quasi-relativistic hybrid DFT for the prediction of electric and magnetic hyperfine parameters in 57Fe Mössbauer spectra.
    Sinnecker S, Slep LD, Bill E, Neese F.
    Inorg Chem; 2005 Apr 04; 44(7):2245-54. PubMed ID: 15792459
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  • 22. 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
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  • 23. Definition of magneto-structural correlations for the MnII ion.
    Duboc C, Collomb MN, Pécaut J, Deronzier A, Neese F.
    Chemistry; 2008 Apr 21; 14(21):6498-509. PubMed ID: 18543265
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  • 25. 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
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  • 26. Comparative studies of the spectroscopy of CuCl2: DFT versus standard ab initio approaches.
    Ramírez-Solís A, Poteau R, Vela A, Daudey JP.
    J Chem Phys; 2005 Apr 22; 122(16):164306. PubMed ID: 15945683
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  • 29. Electronic structure and spin coupling of the manganese dimer: The state of the art of ab initio approach.
    Buchachenko AA, Chałasiński G, Szcześniak MM.
    J Chem Phys; 2010 Jan 14; 132(2):024312. PubMed ID: 20095679
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  • 32. Relativistic spin-orbit effects on hyperfine coupling tensors by density-functional theory.
    Arbuznikov AV, Vaara J, Kaupp M.
    J Chem Phys; 2004 Feb 01; 120(5):2127-39. PubMed ID: 15268351
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  • 33. 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
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  • 34. Analytic derivatives for perturbatively corrected "double hybrid" density functionals: theory, implementation, and applications.
    Neese F, Schwabe T, Grimme S.
    J Chem Phys; 2007 Mar 28; 126(12):124115. PubMed ID: 17411116
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  • 36. Ab initio study on the spectroscopy of CuCl2. II. Benchmark calculations on the X2Pi g-C2Deltag and X2Pi g-D2Deltag transitions.
    Ramírez-Solís A, Daudey JP.
    J Chem Phys; 2005 Jan 01; 122(1):14315. PubMed ID: 15638667
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  • 39. Magnetic properties of paddlewheels and trinuclear clusters with exposed metal sites.
    Vogiatzis KD, Klopper W, Mavrandonakis A, Fink K.
    Chemphyschem; 2011 Dec 09; 12(17):3307-19. PubMed ID: 22144373
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  • 40. Sum-over-states based multireference ab initio calculation of EPR spin Hamiltonian parameters for transition metal complexes. A case study.
    Neese F.
    Magn Reson Chem; 2004 Oct 09; 42 Spec no():S187-98. PubMed ID: 15366053
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