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751 related items for PubMed ID: 17045517

  • 1. Vibrational assignment of the normal modes of 2-phenyl-4-(4-methoxy benzylidene)-2-oxazolin-5-one via FTIR and Raman spectra, and ab inito calculations.
    Singh VB, Singh AK, Rai AK, Singh AN, Rai DK.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Jul; 67(3-4):687-93. PubMed ID: 17045517
    [Abstract] [Full Text] [Related]

  • 2. FTIR, FT-Raman, ab initio and density functional studies on 4-methyl-1,3-dioxolan-2-one and 4,5-dichloro-1,3-dioxolan-2-one.
    Arjunan V, Saravanan I, Ravindran P, Mohan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2010 Sep 15; 77(1):28-35. PubMed ID: 20605517
    [Abstract] [Full Text] [Related]

  • 3. FTIR, Raman spectra and ab initio calculations of 2-mercaptobenzothiazole.
    Rai AK, Singh R, Singh KN, Singh VB.
    Spectrochim Acta A Mol Biomol Spectrosc; 2006 Feb 15; 63(2):483-90. PubMed ID: 16098806
    [Abstract] [Full Text] [Related]

  • 4. FT-Raman and infrared spectra and vibrational assignments for 3-chloro-4-methoxybenzaldehyde, as supported by ab initio, hybrid density functional theory and normal coordinate calculations.
    Hiremath CS, Yenagi J, Tonannavar J.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Nov 15; 68(3):710-7. PubMed ID: 17418630
    [Abstract] [Full Text] [Related]

  • 5. Ab initio HF and DFT simulations, FT-IR and FT-Raman vibrational analysis of alpha-chlorotoluene.
    Nagabalasubramanian PB, Periandy S, Mohan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2010 Sep 15; 77(1):150-9. PubMed ID: 20537941
    [Abstract] [Full Text] [Related]

  • 6. FTIR and FT Raman, molecular geometry, vibrational assignments, ab initio and density functional theory calculations for 1,5-methylnaphthalene.
    Nagabalasubramanian PB, Periandy S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2010 Dec 15; 77(5):1099-107. PubMed ID: 20933463
    [Abstract] [Full Text] [Related]

  • 7. Investigation of the structural and harmonic vibrational properties of 2-nitro-, 4-nitro- and 5-nitro-m-xylene by ab initio and density functional theory.
    Arjunan V, Balamourougane PS, Saravanan I, Mohan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Oct 15; 74(3):798-807. PubMed ID: 19716338
    [Abstract] [Full Text] [Related]

  • 8. Vibrational spectroscopy (FTIR and FTRaman) investigation using ab initio (HF) and DFT (B3LYP) calculations on the structure of 3-Bromo phenol.
    Mahadevan D, Periandy S, Ramalingam S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Feb 15; 78(2):575-81. PubMed ID: 21185772
    [Abstract] [Full Text] [Related]

  • 9. DFT and ab initio quantum chemical studies on p-cyanobenzoic acid.
    Arjunan V, Rani T, Varalakshmy L, Mohan S, Tedlamelekot F.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 May 15; 78(5):1449-54. PubMed ID: 21349760
    [Abstract] [Full Text] [Related]

  • 10. Vibrational spectroscopy (FTIR and FTRaman) investigation using ab initio (HF) and DFT (B3LYP and B3PW91) analysis on the structure of 2-amino pyridine.
    Ramalingam S, Periandy S, Mohan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2010 Sep 15; 77(1):73-81. PubMed ID: 20627807
    [Abstract] [Full Text] [Related]

  • 11. Conformational stability, structural parameters and vibrational assignment from variable temperature infrared spectra of krypton solutions and ab initio calculations of ethylisothiocyanate.
    Durig JR, Zheng C.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Nov 15; 68(3):783-95. PubMed ID: 17433767
    [Abstract] [Full Text] [Related]

  • 12. FTIR and FTRaman spectra, assignments, ab initio HF and DFT analysis of 4-nitrotoluene.
    Ramalingam S, Periandy S, Govindarajan M, Mohan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2010 Apr 15; 75(4):1308-14. PubMed ID: 20133182
    [Abstract] [Full Text] [Related]

  • 13. FTIR and FT-Raman spectra, assignments, ab initio HF and DFT analysis of xanthine.
    Arivazhagan M, Jeyavijayan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Jun 15; 79(1):161-8. PubMed ID: 21450515
    [Abstract] [Full Text] [Related]

  • 14. A scaled quantum mechanical approach of vibrational analysis of o-tolunitrile based on FTIR and FT Raman spectra, ab initio, Hartree Fock and DFT methods.
    Nagabalasubramanian PB, Periandy S, Mohan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Dec 15; 74(5):1280-7. PubMed ID: 19875327
    [Abstract] [Full Text] [Related]

  • 15. Conformational stability of cyclobutanol from temperature dependent infrared spectra of xenon solutions, r0 structural parameters, ab initio calculations and vibrational assignment.
    Durig JR, Ganguly A, El Defrawy AM, Gounev TK, Guirgis GA.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Dec 15; 71(4):1379-89. PubMed ID: 18602334
    [Abstract] [Full Text] [Related]

  • 16. Fourier transform infrared and FT-Raman spectra, assignment, ab initio, DFT and normal co-ordinate analysis of 2-chloro-4-methylaniline and 2-chloro-6-methylaniline.
    Arjunan V, Mohan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Mar 15; 72(2):436-44. PubMed ID: 19081287
    [Abstract] [Full Text] [Related]

  • 17. FTIR and FT Raman spectra, vibrational assignments, ab initio, DFT and normal coordinate analysis of alpha,alpha dichlorotoluene.
    Nagabalasubramanian PB, Periandy S, Mohan S, Govindarajan M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Jul 15; 73(2):277-80. PubMed ID: 19345137
    [Abstract] [Full Text] [Related]

  • 18. Experimental (FTIR and FT-Raman) and ab initio and DFT study of vibrational frequencies of 5-amino-2-nitrobenzoic acid.
    Ramalingam M, Sundaraganesan N, Saleem H, Swaminathan J.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Nov 01; 71(1):23-30. PubMed ID: 18178128
    [Abstract] [Full Text] [Related]

  • 19. Vibrational spectra, ab initio/DFT electronic structure calculations, and normal coordinate analysis of 2-bromo-5-fluorobenzaldehyde.
    Hiremath CS, Sundius T.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Dec 01; 74(5):1260-7. PubMed ID: 19864179
    [Abstract] [Full Text] [Related]

  • 20. FT-Raman and FTIR spectra, assignments and ab initio calculations of 2-aminobenzyl alcohol.
    Sundaraganesan N, Saleem H, Mohan S, Ramalingam M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2005 Jan 14; 61(3):377-85. PubMed ID: 15582804
    [Abstract] [Full Text] [Related]

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