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Journal Abstract Search

970 related items for PubMed ID: 17979324

  • 41. (19)F spin-spin coupling in peri-difluoronaphthalene.
    Jaszuński M, Vaara J.
    Phys Chem Chem Phys; 2009 Jun 07; 11(21):4136-40. PubMed ID: 19458815
    [Abstract] [Full Text] [Related]

  • 42. Accurate calculation of zero-field splittings of (bio)inorganic complexes: application to an FeNO7 (S = 3/2) compound.
    Aquino F, Rodriguez JH.
    J Phys Chem A; 2009 Aug 13; 113(32):9150-6. PubMed ID: 19624150
    [Abstract] [Full Text] [Related]

  • 43. Spin-orbit contributions in high-spin nitrenes/carbenes: a hybrid CASSCF/MRMP2 study of zero-field splitting tensors.
    Sugisaki K, Toyota K, Sato K, Shiomi D, Kitagawa M, Takui T.
    Chemphyschem; 2010 Oct 04; 11(14):3146-51. PubMed ID: 20715279
    [Abstract] [Full Text] [Related]

  • 44. Calculation of solvent shifts on electronic g-tensors with the conductor-like screening model (COSMO) and its self-consistent generalization to real solvents (direct COSMO-RS).
    Sinnecker S, Rajendran A, Klamt A, Diedenhofen M, Neese F.
    J Phys Chem A; 2006 Feb 16; 110(6):2235-45. PubMed ID: 16466261
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  • 45. Spin-orbit and electron correlation effects on the structure of EF3 (E = I, At, and element 117).
    Kim H, Choi YJ, Lee YS.
    J Phys Chem B; 2008 Dec 18; 112(50):16021-9. PubMed ID: 19367904
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  • 46. Calculating the electron paramagnetic resonance parameters of exchange coupled transition metal complexes using broken symmetry density functional theory: application to a MnIII/MnIV model compound.
    Sinnecker S, Neese F, Noodleman L, Lubitz W.
    J Am Chem Soc; 2004 Mar 03; 126(8):2613-22. PubMed ID: 14982471
    [Abstract] [Full Text] [Related]

  • 47. The calculation of the static first and second susceptibilities of crystalline urea: A comparison of Hartree-Fock and density functional theory results obtained with the periodic coupled perturbed Hartree-Fock/Kohn-Sham scheme.
    Ferrero M, Civalleri B, Rérat M, Orlando R, Dovesi R.
    J Chem Phys; 2009 Dec 07; 131(21):214704. PubMed ID: 19968357
    [Abstract] [Full Text] [Related]

  • 48. Calculation of the first static hyperpolarizability tensor of three-dimensional periodic compounds with a local basis set: A comparison of LDA, PBE, PBE0, B3LYP, and HF results.
    Orlando R, Lacivita V, Bast R, Ruud K.
    J Chem Phys; 2010 Jun 28; 132(24):244106. PubMed ID: 20590180
    [Abstract] [Full Text] [Related]

  • 49. Time-dependent density-functional theory calculations of triplet-triplet absorption.
    Cronstrand P, Rinkevicius Z, Luo Y, Agren H.
    J Chem Phys; 2005 Jun 08; 122(22):224104. PubMed ID: 15974648
    [Abstract] [Full Text] [Related]

  • 50. Real versus artifactual symmetry-breaking effects in Hartree-Fock, density-functional, and coupled-cluster methods.
    Russ NJ, Crawford TD, Tschumper GS.
    J Chem Phys; 2004 Apr 22; 120(16):7298-306. PubMed ID: 15267639
    [Abstract] [Full Text] [Related]

  • 51. Spin ground state and magnetic properties of cobalt(II): relativistic DFT calculations guided by EPR measurements of bis(2,4-acetylacetonate)cobalt(II)-based complexes.
    Pietrzyk P, Srebro M, Radoń M, Sojka Z, Michalak A.
    J Phys Chem A; 2011 Mar 24; 115(11):2316-24. PubMed ID: 21351791
    [Abstract] [Full Text] [Related]

  • 52. Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation.
    Melo JI, Ruiz de Azúa MC, Peralta JE, Scuseria GE.
    J Chem Phys; 2005 Nov 22; 123(20):204112. PubMed ID: 16351245
    [Abstract] [Full Text] [Related]

  • 53. DFT calculations on the spin-crossover complex Fe(salen)(NO): a quest for the best functional.
    Conradie J, Ghosh A.
    J Phys Chem B; 2007 Nov 08; 111(44):12621-4. PubMed ID: 17935317
    [Abstract] [Full Text] [Related]

  • 54. SPOCK.CI: a multireference spin-orbit configuration interaction method for large molecules.
    Kleinschmidt M, Tatchen J, Marian CM.
    J Chem Phys; 2006 Mar 28; 124(12):124101. PubMed ID: 16599656
    [Abstract] [Full Text] [Related]

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  • 58. Direct perturbation theory in terms of energy derivatives: fourth-order relativistic corrections at the Hartree-Fock level.
    Stopkowicz S, Gauss J.
    J Chem Phys; 2011 Feb 14; 134(6):064114. PubMed ID: 21322668
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