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Journal Abstract Search

200 related items for PubMed ID: 15366053

  • 21.
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  • 22. 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
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  • 25. Electronic structure of the cysteine thiyl radical: a DFT and correlated ab initio study.
    van Gastel M, Lubitz W, Lassmann G, Neese F.
    J Am Chem Soc; 2004 Feb 25; 126(7):2237-46. PubMed ID: 14971960
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  • 26. Implementation of a density functional theory-based method for the calculation of the hyperfine A-tensor in periodic systems with the use of numerical and Slater type atomic orbitals: application to paramagnetic defects.
    Kadantsev ES, Ziegler T.
    J Phys Chem A; 2008 May 15; 112(19):4521-6. PubMed ID: 18412322
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  • 27. Density functional restricted-unrestricted approach for nonlinear properties: application to electron paramagnetic resonance parameters of square planar copper complexes.
    Rinkevicius Z, de Almeida KJ, Vahtras O.
    J Chem Phys; 2008 Aug 14; 129(6):064109. PubMed ID: 18715053
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  • 30. 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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  • 36. Implementation of a DFT-based method for the calculation of the Zeeman g-tensor in periodic systems with the use of numerical and Slater-type atomic orbitals.
    Kadantsev ES, Ziegler T.
    J Phys Chem A; 2009 Feb 19; 113(7):1327-34. PubMed ID: 19173640
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  • 37. Relativistic Approximations to Paramagnetic NMR Chemical Shift and Shielding Anisotropy in Transition Metal Systems.
    Rouf SA, Mareš J, Vaara J.
    J Chem Theory Comput; 2017 Aug 08; 13(8):3731-3745. PubMed ID: 28636359
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