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401 related items for PubMed ID: 22401426

  • 1. Response calculations based on an independent particle system with the exact one-particle density matrix: excitation energies.
    Giesbertz KJ, Gritsenko OV, Baerends EJ.
    J Chem Phys; 2012 Mar 07; 136(9):094104. PubMed ID: 22401426
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  • 3. Excitation energies with time-dependent density matrix functional theory: Singlet two-electron systems.
    Giesbertz KJ, Pernal K, Gritsenko OV, Baerends EJ.
    J Chem Phys; 2009 Mar 21; 130(11):114104. PubMed ID: 19317528
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  • 6. Charge transfer, double and bond-breaking excitations with time-dependent density matrix functional theory.
    Giesbertz KJ, Baerends EJ, Gritsenko OV.
    Phys Rev Lett; 2008 Jul 18; 101(3):033004. PubMed ID: 18764252
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  • 7. The adiabatic approximation in time-dependent density matrix functional theory: response properties from dynamics of phase-including natural orbitals.
    Giesbertz KJ, Gritsenko OV, Baerends EJ.
    J Chem Phys; 2010 Nov 07; 133(17):174119. PubMed ID: 21054018
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  • 10. Vibronic structure of the permanganate absorption spectrum from time-dependent density functional calculations.
    Neugebauer J, Jan Baerends E, Nooijen M.
    J Phys Chem A; 2005 Feb 17; 109(6):1168-79. PubMed ID: 16833427
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  • 11. Calculation of atomic excitation energies by time-dependent density functional theory within a modified linear response.
    Hu C, Sugino O, Tateyama Y.
    J Phys Condens Matter; 2009 Feb 11; 21(6):064229. PubMed ID: 21715931
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  • 15. Physical Meaning of Virtual Kohn-Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations.
    van Meer R, Gritsenko OV, Baerends EJ.
    J Chem Theory Comput; 2014 Oct 14; 10(10):4432-41. PubMed ID: 26588140
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  • 18. Double excitation effect in non-adiabatic time-dependent density functional theory with an analytic construction of the exchange-correlation kernel in the common energy denominator approximation.
    Gritsenko OV, Baerends EJ.
    Phys Chem Chem Phys; 2009 Jun 14; 11(22):4640-6. PubMed ID: 19475185
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  • 19. Vibronic coupling and double excitations in linear response time-dependent density functional calculations: dipole-allowed states of N2.
    Neugebauer J, Baerends EJ, Nooijen M.
    J Chem Phys; 2004 Oct 01; 121(13):6155-66. PubMed ID: 15446909
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