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759 related items for PubMed ID: 15740310

  • 1. Cubic response functions in time-dependent density functional theory.
    Jansik B, Sałek P, Jonsson D, Vahtras O, Agren H.
    J Chem Phys; 2005 Feb 01; 122(5):54107. PubMed ID: 15740310
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  • 3. Away from generalized gradient approximation: orbital-dependent exchange-correlation functionals.
    Baerends EJ, Gritsenko OV.
    J Chem Phys; 2005 Aug 08; 123(6):62202. PubMed ID: 16122288
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  • 6. Static and dynamic second hyperpolarizability calculated by time-dependent density functional cubic response theory with local contribution and natural bond orbital analysis.
    Ye A, Patchkovskii S, Autschbach J.
    J Chem Phys; 2007 Aug 21; 127(7):074104. PubMed ID: 17718603
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  • 9. Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell pi-conjugated systems.
    Champagne B, Botek E, Nakano M, Nitta T, Yamaguchi K.
    J Chem Phys; 2005 Mar 15; 122(11):114315. PubMed ID: 15839724
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  • 10. 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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  • 11. 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
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  • 13. Density functional theory investigation of the polarizability and second hyperpolarizability of polydiacetylene and polybutatriene chains: treatment of exact exchange and role of correlation.
    Champagne B, Bulat FA, Yang W, Bonness S, Kirtman B.
    J Chem Phys; 2006 Nov 21; 125(19):194114. PubMed ID: 17129096
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  • 14. Calculations of static and dynamic polarizabilities of excited states by means of density functional theory.
    Jansik B, Jonsson D, Sałek P, Agren H.
    J Chem Phys; 2004 Oct 22; 121(16):7595-600. PubMed ID: 15485219
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  • 15. A density matrix-based quasienergy formulation of the Kohn-Sham density functional response theory using perturbation- and time-dependent basis sets.
    Thorvaldsen AJ, Ruud K, Kristensen K, Jørgensen P, Coriani S.
    J Chem Phys; 2008 Dec 07; 129(21):214108. PubMed ID: 19063545
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  • 16. Lagrangian approach to molecular vibrational Raman intensities using time-dependent hybrid density functional theory.
    Rappoport D, Furche F.
    J Chem Phys; 2007 May 28; 126(20):201104. PubMed ID: 17552747
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  • 17. Applicability of hybrid density functional theory methods to calculation of molecular hyperpolarizability.
    Suponitsky KY, Tafur S, Masunov AE.
    J Chem Phys; 2008 Jul 28; 129(4):044109. PubMed ID: 18681636
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  • 18. Random-phase-approximation-based correlation energy functionals: benchmark results for atoms.
    Jiang H, Engel E.
    J Chem Phys; 2007 Nov 14; 127(18):184108. PubMed ID: 18020631
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  • 20. Semiempirical hybrid density functional with perturbative second-order correlation.
    Grimme S.
    J Chem Phys; 2006 Jan 21; 124(3):034108. PubMed ID: 16438568
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