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582 related items for PubMed ID: 19305904

  • 1. Analytic ab initio calculations of coherent anti-Stokes Raman scattering (CARS).
    Thorvaldsen AJ, Ferrighi L, Ruud K, Agren H, Coriani S, Jørgensen P.
    Phys Chem Chem Phys; 2009 Apr 07; 11(13):2293-304. PubMed ID: 19305904
    [Abstract] [Full Text] [Related]

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

  • 3. Analytic calculations of vibrational hyperpolarizabilities in the atomic orbital basis.
    Thorvaldsen AJ, Ruud K, Jaszuński M.
    J Phys Chem A; 2008 Nov 20; 112(46):11942-50. PubMed ID: 18947217
    [Abstract] [Full Text] [Related]

  • 4. Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory.
    Coriani S, Høst S, Jansík B, Thøgersen L, Olsen J, Jørgensen P, Reine S, Pawłowski F, Helgaker T, Sałek P.
    J Chem Phys; 2007 Apr 21; 126(15):154108. PubMed ID: 17461615
    [Abstract] [Full Text] [Related]

  • 5. Resonance Raman spectra of uracil based on Kramers-Kronig relations using time-dependent density functional calculations and multireference perturbation theory.
    Neugebauer J, Hess BA.
    J Chem Phys; 2004 Jun 22; 120(24):11564-77. PubMed ID: 15268191
    [Abstract] [Full Text] [Related]

  • 6. Molecular structure, IR spectra of 2-mercaptobenzothiazole and 2-mercaptobenzoxazole by density functional theory and ab initio Hartree-Fock calculations.
    Li XH, Tang ZX, Zhang XZ.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Sep 15; 74(1):168-73. PubMed ID: 19553157
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  • 8. 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
    [Abstract] [Full Text] [Related]

  • 9. Molecular structure, spectroscopic studies and first-order molecular hyperpolarizabilities of ferulic acid by density functional study.
    Sebastian S, Sundaraganesan N, Manoharan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Oct 01; 74(2):312-23. PubMed ID: 19581124
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  • 11. A general, recursive, and open-ended response code.
    Ringholm M, Jonsson D, Ruud K.
    J Comput Chem; 2014 Mar 30; 35(8):622-33. PubMed ID: 24500816
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  • 13. Inelastic neutron scattering spectra of free base and zinc porphines: a comparison with DFT-based vibrational analysis.
    Verdal N, Kozlowski PM, Hudson BS.
    J Phys Chem A; 2005 Jun 30; 109(25):5724-33. PubMed ID: 16833905
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  • 16. DFT simulations and vibrational analysis of FT-IR and FT-Raman spectra of 2,4-diamino-6-hydroxypyrimidine.
    Subramanian MK, Anbarasan PM, Manimegalai S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Aug 15; 73(4):642-9. PubMed ID: 19406685
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  • 18. The ab initio calculation of molecular electric, magnetic and geometric properties.
    Bast R, Ekström U, Gao B, Helgaker T, Ruud K, Thorvaldsen AJ.
    Phys Chem Chem Phys; 2011 Feb 21; 13(7):2627-51. PubMed ID: 21180690
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  • 20. Theory of femtosecond coherent anti-Stokes Raman scattering spectroscopy of gas-phase transitions.
    Lucht RP, Kinnius PJ, Roy S, Gord JR.
    J Chem Phys; 2007 Jul 28; 127(4):044316. PubMed ID: 17672699
    [Abstract] [Full Text] [Related]

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