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348 related items for PubMed ID: 17552747

  • 1. 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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  • 2. 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
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  • 4. 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
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  • 8. Anharmonic effects in IR, Raman, and Raman optical activity spectra of alanine and proline zwitterions.
    Danecek P, Kapitán J, Baumruk V, Bednárová L, Kopecký V, Bour P.
    J Chem Phys; 2007 Jun 14; 126(22):224513. PubMed ID: 17581069
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  • 12. Reduced-size polarized basis sets for calculations of molecular electric properties. II. Simulation of the Raman spectra.
    Oakes RE, Bell SE, Benkova Z, Sadlej AJ.
    J Comput Chem; 2005 Jan 30; 26(2):154-9. PubMed ID: 15584075
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  • 14. Theoretical simulation of vibrational sum-frequency generation spectra from density functional theory: application to p-nitrothiophenol and 2,4-dinitroaniline.
    Guthmuller J, Cecchet F, Lis D, Caudano Y, Mani AA, Thiry PA, Peremans A, Champagne B.
    Chemphyschem; 2009 Aug 24; 10(12):2132-42. PubMed ID: 19514032
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  • 15. Calculation of the first static hyperpolarizability tensor of three-dimensional periodic compounds with a local basis set: A comparison of LDA, PBE, PBE0, B3LYP, and HF results.
    Orlando R, Lacivita V, Bast R, Ruud K.
    J Chem Phys; 2010 Jun 28; 132(24):244106. PubMed ID: 20590180
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  • 19. 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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