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Journal Abstract Search

970 related items for PubMed ID: 17979324

  • 21. 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
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  • 22. Density-functional calculations of relativistic spin-orbit effects on nuclear magnetic shielding in paramagnetic molecules.
    Pennanen TO, Vaara J.
    J Chem Phys; 2005 Nov 01; 123(17):174102. PubMed ID: 16375512
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  • 24. 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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  • 26. Double-hybrid density functional theory for excited electronic states of molecules.
    Grimme S, Neese F.
    J Chem Phys; 2007 Oct 21; 127(15):154116. PubMed ID: 17949141
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  • 37. Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT.
    Yang K, Peverati R, Truhlar DG, Valero R.
    J Chem Phys; 2011 Jul 28; 135(4):044118. PubMed ID: 21806101
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  • 39. Ab initio prediction of optical rotation: comparison of density functional theory and Hartree-Fock methods for three 2,7,8-trioxabicyclo[3.2.1]octanes.
    Stephens PJ, Devlin FJ, Cheeseman JR, Frisch MJ.
    Chirality; 2002 May 05; 14(4):288-96. PubMed ID: 11968068
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