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356 related items for PubMed ID: 16833905

  • 1. 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
    [Abstract] [Full Text] [Related]

  • 2. Vibrational spectroscopy of N-phenylmaleimide.
    Parker SF.
    Spectrochim Acta A Mol Biomol Spectrosc; 2006 Mar 01; 63(3):544-9. PubMed ID: 16157505
    [Abstract] [Full Text] [Related]

  • 3. Inelastic neutron scattering studies on dichloro-1,4-benzoquinones.
    Pawlukojć A, Natkaniec I, Bator G, Grech E, Sobczyk L.
    Spectrochim Acta A Mol Biomol Spectrosc; 2004 Oct 01; 60(12):2875-82. PubMed ID: 15350924
    [Abstract] [Full Text] [Related]

  • 4. Simulation of IR and Raman spectral based on scaled DFT force fields: a case study of 2-amino 4-hydroxy 6-trifluoromethylpyrimidine, with emphasis on band assignment.
    Krishnakumar V, Prabavathi N.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Nov 15; 71(2):449-57. PubMed ID: 18282798
    [Abstract] [Full Text] [Related]

  • 5. FT-IR, FT-Raman vibrational spectra and molecular structure investigation of 2-chloro-4-methylaniline: a combined experimental and theoretical study.
    Karabacak M, Karagöz D, Kurt M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Jun 15; 72(5):1076-83. PubMed ID: 19213598
    [Abstract] [Full Text] [Related]

  • 6. Simulation of IR and Raman spectra of p-hydroxyanisole and p-nitroanisole based on scaled DFT force fields and their vibrational assignments.
    Krishnakumar V, Prabavathi N.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Sep 15; 74(1):154-61. PubMed ID: 19523872
    [Abstract] [Full Text] [Related]

  • 7. Scaled quantum chemical studies of the structure and vibrational spectra of 2-(methylthio) benzimidazole.
    Krishnakumar V, Ramasamy R.
    Spectrochim Acta A Mol Biomol Spectrosc; 2005 Nov 15; 62(1-3):570-7. PubMed ID: 16257761
    [Abstract] [Full Text] [Related]

  • 8. DFT (LSDA, B3LYP and B3PW91) comparative vibrational spectroscopic analysis of alpha-acetonaphthone.
    Govindarajan M, Ganasan K, Periandy S, Mohan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2010 Jun 15; 76(1):12-21. PubMed ID: 20308014
    [Abstract] [Full Text] [Related]

  • 9. A charge-transfer surface enhanced Raman scattering model from time-dependent density functional theory calculations on a Ag10-pyridine complex.
    Birke RL, Znamenskiy V, Lombardi JR.
    J Chem Phys; 2010 Jun 07; 132(21):214707. PubMed ID: 20528041
    [Abstract] [Full Text] [Related]

  • 10. 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
    [Abstract] [Full Text] [Related]

  • 11. Comparison of experimental and ab initio HF and DFT vibrational spectra of benzimidazole.
    Sundaraganesan N, Ilakiamani S, Subramani P, Joshua BD.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Jul 15; 67(3-4):628-35. PubMed ID: 16979935
    [Abstract] [Full Text] [Related]

  • 12. Structural parameters and vibrational spectra of a series of zinc meso-phenylporphyrins: a DFT and experimental study.
    Zhang YH, Zhao W, Jiang P, Zhang LJ, Zhang T, Wang J.
    Spectrochim Acta A Mol Biomol Spectrosc; 2010 Feb 15; 75(2):880-90. PubMed ID: 20042362
    [Abstract] [Full Text] [Related]

  • 13. Analysis of vibrational spectra of 1-chloro-2,4-dinitrobenzene based on density functional theory calculations.
    Krishnakumar V, Prabavathi N.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 May 15; 72(4):738-42. PubMed ID: 19124269
    [Abstract] [Full Text] [Related]

  • 14. Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 3-aminobenzotrifluoride.
    Sundaraganesan N, Illakiamani S, Meganathan C, Joshua BD.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 May 15; 67(1):214-24. PubMed ID: 16945578
    [Abstract] [Full Text] [Related]

  • 15. Scaled quantum chemical calculations and FTIR, FT-Raman spectral analysis of 2-Methylpyrazine.
    Krishnakumar V, Prabavathi N.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 May 15; 72(4):743-7. PubMed ID: 19121975
    [Abstract] [Full Text] [Related]

  • 16. Combined experimental studies and theoretical calculations to yield the complete molecular structure and vibrational spectra of (CH3)3GeH.
    Roldán ML, Brandán SA, Masters Née Hinchley SL, Wann DA, Robertson HE, Rankin DW, Altabef AB.
    J Phys Chem A; 2009 Apr 30; 113(17):5195-204. PubMed ID: 19298067
    [Abstract] [Full Text] [Related]

  • 17. Structure and vibrational frequencies of 1-naphthaldehyde based on density functional theory calculations.
    Krishnakumar V, Prabavathi N, Muthunatesan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Feb 30; 69(2):528-33. PubMed ID: 17553736
    [Abstract] [Full Text] [Related]

  • 18. Density functional theory studies on the electronic and vibrational spectra of octaethylporphyrin diacid.
    Li ZY, Wang HL, Lu TT, He TJ, Liu FC, Chen DM.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Aug 30; 67(5):1382-91. PubMed ID: 17142087
    [Abstract] [Full Text] [Related]

  • 19. Molecular structure, vinyl rotation barrier, and vibrational dynamics of 2,6-dichlorostyrene. A theoretical and experimental research.
    Ceacero-Vega AA, Ruiz TP, Gómez MF, Roldán JM, Navarro A, Fernández-Liencres MP, Jayasooriya UA.
    J Phys Chem A; 2007 Jul 19; 111(28):6406-19. PubMed ID: 17591757
    [Abstract] [Full Text] [Related]

  • 20. Fourier transform infrared spectrum, vibrational analysis and structural determinations of the trans-bis(glycine)nickel(II) complex by means of the RHF/6-311G and DFT:B3LYP/6-31G and 6-311G methods.
    Ramos JM, Versiane O, Felcman J, Téllez Soto CA.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Dec 31; 68(5):1370-8. PubMed ID: 17466576
    [Abstract] [Full Text] [Related]

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