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2795 related items for PubMed ID: 18681637

  • 1. Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity.
    Teale AM, De Proft F, Tozer DJ.
    J Chem Phys; 2008 Jul 28; 129(4):044110. PubMed ID: 18681637
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  • 2. Comparison of DFT methods for molecular orbital eigenvalue calculations.
    Zhang G, Musgrave CB.
    J Phys Chem A; 2007 Mar 01; 111(8):1554-61. PubMed ID: 17279730
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  • 4. Effective homogeneity of the exchange-correlation and non-interacting kinetic energy functionals under density scaling.
    Borgoo A, Teale AM, Tozer DJ.
    J Chem Phys; 2012 Jan 21; 136(3):034101. PubMed ID: 22280738
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  • 5. Time-dependent density functional study of the electronic potential energy curves and excitation spectrum of the oxygen molecule.
    Guan J, Wang F, Ziegler T, Cox H.
    J Chem Phys; 2006 Jul 28; 125(4):44314. PubMed ID: 16942149
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  • 6. Asymptotic correction of the exchange-correlation kernel of time-dependent density functional theory for long-range charge-transfer excitations.
    Gritsenko O, Baerends EJ.
    J Chem Phys; 2004 Jul 08; 121(2):655-60. PubMed ID: 15260591
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  • 7. On Koopmans' theorem in density functional theory.
    Tsuneda T, Song JW, Suzuki S, Hirao K.
    J Chem Phys; 2010 Nov 07; 133(17):174101. PubMed ID: 21054000
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  • 8. Koopmans-like approximation in the Kohn-Sham method and the impact of the frozen core approximation on the computation of the reactivity parameters of the density functional theory.
    Vargas R, Garza J, Cedillo A.
    J Phys Chem A; 2005 Oct 06; 109(39):8880-92. PubMed ID: 16834292
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  • 12. Orbital- and state-dependent functionals in density-functional theory.
    Görling A.
    J Chem Phys; 2005 Aug 08; 123(6):62203. PubMed ID: 16122289
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  • 13. Influence of molecular geometry, exchange-correlation functional, and solvent effects in the modeling of vertical excitation energies in phthalocyanines using time-dependent density functional theory (TDDFT) and polarized continuum model TDDFT methods: can modern computational chemistry methods explain experimental controversies?
    Nemykin VN, Hadt RG, Belosludov RV, Mizuseki H, Kawazoe Y.
    J Phys Chem A; 2007 Dec 20; 111(50):12901-13. PubMed ID: 18004829
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  • 14. Direct mapping between exchange potentials of Hartree-Fock and Kohn-Sham schemes as origin of orbital proximity.
    Cinal M.
    J Chem Phys; 2010 Jan 07; 132(1):014101. PubMed ID: 20078143
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  • 15. Orbital-dependent correlation energy in density-functional theory based on a second-order perturbation approach: success and failure.
    Mori-Sánchez P, Wu Q, Yang W.
    J Chem Phys; 2005 Aug 08; 123(6):62204. PubMed ID: 16122290
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