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622 related items for PubMed ID: 18616234

  • 1. Excitation energies from spin-restricted ensemble-referenced Kohn-Sham method: a state-average approach.
    Kazaryan A, Heuver J, Filatov M.
    J Phys Chem A; 2008 Dec 18; 112(50):12980-8. PubMed ID: 18616234
    [Abstract] [Full Text] [Related]

  • 2. The spin-unrestricted molecular Kohn-Sham solution and the analogue of Koopmans's theorem for open-shell molecules.
    Gritsenko OV, Baerends EJ.
    J Chem Phys; 2004 May 08; 120(18):8364-72. PubMed ID: 15267759
    [Abstract] [Full Text] [Related]

  • 3. Calculation of excitation energies of open-shell molecules with spatially degenerate ground states. I. Transformed reference via an intermediate configuration Kohn-Sham density-functional theory and applications to d1 and d2 systems with octahedral and tetrahedral symmetries.
    Seth M, Ziegler T.
    J Chem Phys; 2005 Oct 08; 123(14):144105. PubMed ID: 16238372
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  • 4. Energy surface, chemical potentials, Kohn-Sham energies in spin-polarized density functional theory.
    Gál T, Geerlings P.
    J Chem Phys; 2010 Oct 14; 133(14):144105. PubMed ID: 20949985
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  • 5. 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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  • 6. A simplified relativistic time-dependent density-functional theory formalism for the calculations of excitation energies including spin-orbit coupling effect.
    Wang F, Ziegler T.
    J Chem Phys; 2005 Oct 15; 123(15):154102. PubMed ID: 16252937
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  • 8. Calculation of excitation energies of open-shell molecules with spatially degenerate ground states. II. Transformed reference via intermediate configuration Kohn-Sham time dependent density functional theory oscillator strengths and magnetic circular dichroism C terms.
    Seth M, Ziegler T.
    J Chem Phys; 2006 Apr 14; 124(14):144105. PubMed ID: 16626178
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  • 13. The performance of time-dependent density functional theory based on a noncollinear exchange-correlation potential in the calculations of excitation energies.
    Wang F, Ziegler T.
    J Chem Phys; 2005 Feb 15; 122(7):074109. PubMed ID: 15743223
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  • 15. Ensemble density functional theory method correctly describes bond dissociation, excited state electron transfer, and double excitations.
    Filatov M, Huix-Rotllant M, Burghardt I.
    J Chem Phys; 2015 May 14; 142(18):184104. PubMed ID: 25978880
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  • 16. Excitation energies for a benchmark set of molecules obtained within time-dependent current-density functional theory using the Vignale-Kohn functional.
    van Faassen M, de Boeij PL.
    J Chem Phys; 2004 May 08; 120(18):8353-63. PubMed ID: 15267758
    [Abstract] [Full Text] [Related]

  • 17. Multireference spin-adapted variant of density functional theory.
    Khait YG, Hoffmann MR.
    J Chem Phys; 2004 Mar 15; 120(11):5005-16. PubMed ID: 15267366
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  • 18. 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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  • 19. QM/MM Car-Parrinello molecular dynamics study of the solvent effects on the ground state and on the first excited singlet state of acetone in water.
    Röhrig UF, Frank I, Hutter J, Laio A, VandeVondele J, Rothlisberger U.
    Chemphyschem; 2003 Nov 14; 4(11):1177-82. PubMed ID: 14652995
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  • 20. Density functional study of the ground and excited state potential energy surfaces of a light-driven rotary molecular motor (3R,3'R)-(P,P)-trans-1,1',2,2',3,3',4,4'-octahydro-3,3'-dimethyl-4,4'-biphenanthrylidene.
    Kazaryan A, Filatov M.
    J Phys Chem A; 2009 Oct 29; 113(43):11630-4. PubMed ID: 19627111
    [Abstract] [Full Text] [Related]

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