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1253 related items for PubMed ID: 16438583

  • 1. The electronic spectrum of AgCl2: ab initio benchmark versus density-functional theory calculations on the lowest ligand-field states including spin-orbit effects.
    Ramírez-Solís A, Poteau R, Daudey JP.
    J Chem Phys; 2006 Jan 21; 124(3):034307. PubMed ID: 16438583
    [Abstract] [Full Text] [Related]

  • 2. 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
    [Abstract] [Full Text] [Related]

  • 3. 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
    [Abstract] [Full Text] [Related]

  • 4. Ab initio study on the spectroscopy of CuCl2. I. Benchmark calculations on the X2Pig - 2Sigmag+ transition.
    Ramirez-Solis A, Daudey JP.
    J Chem Phys; 2004 Feb 15; 120(7):3221-8. PubMed ID: 15268475
    [Abstract] [Full Text] [Related]

  • 5. Dissociation of the OCS+ ion in low-lying electronic states studied using multiconfiguration second-order perturbation theory.
    Chen BZ, Chang HB, Huang MB.
    J Chem Phys; 2006 Aug 07; 125(5):054310. PubMed ID: 16942216
    [Abstract] [Full Text] [Related]

  • 6. Ab initio study of the spectroscopy of AgBr: a CASSCF + Averaged Coupled Pair Functional approach to the lowest excited states including spin-orbit couplings.
    Amaro-Estrada JI, Ramírez-Solís A.
    J Chem Phys; 2009 Sep 28; 131(12):124308. PubMed ID: 19791882
    [Abstract] [Full Text] [Related]

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  • 8. Ab initio study including spin-orbit effects on the B-X transition of AgI.
    Ramirez-Solis A.
    J Chem Phys; 2004 Feb 01; 120(5):2319-24. PubMed ID: 15268370
    [Abstract] [Full Text] [Related]

  • 9. 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
    [Abstract] [Full Text] [Related]

  • 10. 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
    [Abstract] [Full Text] [Related]

  • 11. 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]

  • 12. Theoretical characterization of the low-lying electronic states of NbC.
    Denis PA, Balasubramanian K.
    J Chem Phys; 2005 Aug 01; 123(5):054318. PubMed ID: 16108650
    [Abstract] [Full Text] [Related]

  • 13. Can density functional methods be used for open-shell actinide molecules? Comparison with multiconfigurational spin-orbit studies.
    Clavaguéra-Sarrio C, Vallet V, Maynau D, Marsden CJ.
    J Chem Phys; 2004 Sep 15; 121(11):5312-21. PubMed ID: 15352824
    [Abstract] [Full Text] [Related]

  • 14. The electronic structure of oxo-Mn(salen): single-reference and multireference approaches.
    Sears JS, Sherrill CD.
    J Chem Phys; 2006 Apr 14; 124(14):144314. PubMed ID: 16626203
    [Abstract] [Full Text] [Related]

  • 15. Ab initio calculation of (2+1) resonance enhanced multiphoton ionization spectra and lifetimes of the (D,3)2Sigma- states of OH and OD.
    van der Loo MP, Groenenboom GC.
    J Chem Phys; 2005 Aug 15; 123(7):074310. PubMed ID: 16229573
    [Abstract] [Full Text] [Related]

  • 16. X, A, B, C, and D states of the C6H5F+ ion studied using multiconfiguration wave functions.
    Yu SY, Huang MB, Li WZ.
    J Phys Chem A; 2006 Jan 26; 110(3):1078-83. PubMed ID: 16420011
    [Abstract] [Full Text] [Related]

  • 17. The electronic structure and energetics of V(+)-benzene half-sandwiches of different multiplicities: Comparative multireference and single-reference theoretical study.
    Polestshuk PM, Dem'yanov PI, Ryabinkin IG.
    J Chem Phys; 2008 Aug 07; 129(5):054307. PubMed ID: 18698900
    [Abstract] [Full Text] [Related]

  • 18. Intermolecular potentials of the silane dimer calculated with Hartree-Fock theory, Møller-Plesset perturbation theory, and density functional theory.
    Pai CC, Li AH, Chao SD.
    J Phys Chem A; 2007 Nov 22; 111(46):11922-9. PubMed ID: 17963367
    [Abstract] [Full Text] [Related]

  • 19. Ab initio study of the 1 2Delta-X 2Pi electronic transition of C2As.
    Jerosimić S, Stojanović L, Perić M.
    J Chem Phys; 2010 Jul 14; 133(2):024307. PubMed ID: 20632755
    [Abstract] [Full Text] [Related]

  • 20. CASSCF and CASPT2 studies on the structures, transition energies, and dipole moments of ground and excited states for azulene.
    Murakami A, Kobayashi T, Goldberg A, Nakamura S.
    J Chem Phys; 2004 Jan 15; 120(3):1245-52. PubMed ID: 15268250
    [Abstract] [Full Text] [Related]


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