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Journal Abstract Search

1915 related items for PubMed ID: 19523872

  • 1.
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  • 2. Analysis of vibrational spectra of 4-amino-2,6-dichloropyridine and 2-chloro-3,5-dinitropyridine based on density functional theory calculations.
    Krishnakumar V, Dheivamalar S, Xavier RJ, Balachandran V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2006 Sep; 65(1):147-54. PubMed ID: 16330246
    [Abstract] [Full Text] [Related]

  • 3. Structure and vibrational frequencies of 6,7-dimethoxy-1,4-dihydro-1,3-quinoxalinedione based on density functional theory calculations: The role of pi-electron conjugation and back-donation.
    Krishnakumar V, Prabavathi N.
    Spectrochim Acta A Mol Biomol Spectrosc; 2010 Sep 15; 77(1):238-47. PubMed ID: 20538512
    [Abstract] [Full Text] [Related]

  • 4. 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]

  • 5. 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]

  • 6. Scaled quantum chemical studies on the vibrational spectra of 4-bromo benzonitrile.
    Krishnakumar V, Surumbarkuzhali N, Muthunatesan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Jan 15; 71(5):1810-3. PubMed ID: 18715825
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  • 8. 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]

  • 9. Molecular and vibrational structure of 2-mercapto pyrimidine and 2,4-diamino-6-hydroxy-5-nitroso pyrimidine: FT-IR, FT-Raman and quantum chemical calculations.
    Krishnakumar V, John Xavier R.
    Spectrochim Acta A Mol Biomol Spectrosc; 2006 Feb 15; 63(2):454-63. PubMed ID: 15990356
    [Abstract] [Full Text] [Related]

  • 10. Density functional theory study of vibrational spectra, and assignment of fundamental vibrational modes of succinimide and N-bromosuccinimide.
    Krishnakumar V, Xavier RJ, Chithambarathanu T.
    Spectrochim Acta A Mol Biomol Spectrosc; 2005 Dec 15; 62(4-5):931-9. PubMed ID: 15950535
    [Abstract] [Full Text] [Related]

  • 11.
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  • 12. 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]

  • 13. Density functional theory study of vibrational spectra, and assignment of fundamental vibrational modes of 1-bromo 4-fluoronaphthalene.
    Krishnakumar V, Prabavathi N, Muthunatesan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Oct 15; 70(5):991-6. PubMed ID: 18035588
    [Abstract] [Full Text] [Related]

  • 14. FT-IR and FT-Raman spectroscopic investigation, computed vibrational frequency analysis and IR intensity and Raman activity peak resemblance analysis on 2-nitroanisole using HF and DFT (B3LYP and B3PW91) calculations.
    Prabhu T, Periandy S, Ramalingam S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Dec 15; 83(1):8-16. PubMed ID: 21963192
    [Abstract] [Full Text] [Related]

  • 15. Hydrogen bonding and molecular vibrations of 3,5-diamino-1,2,4-triazole.
    Kumar VK, Keresztury G, Sundius T, Xavier RJ.
    Spectrochim Acta A Mol Biomol Spectrosc; 2005 Jan 01; 61(1-2):261-7. PubMed ID: 15556448
    [Abstract] [Full Text] [Related]

  • 16. DFT simulations and vibrational analysis of FTIR and FT-Raman spectra of 2-amino-4-methyl benzonitrile.
    Dheivamalar S, Silambarasan V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Oct 01; 96():480-4. PubMed ID: 22728284
    [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 01; 69(2):528-33. PubMed ID: 17553736
    [Abstract] [Full Text] [Related]

  • 18. FTIR and FT-Raman spectra, molecular geometry, vibrational assignments, first-order hyperpolarizability, ab initio and DFT calculations for 3,4-dimethoxybenzonitrile.
    Jeyavijayan S, Arivazhagan M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Oct 15; 81(1):466-74. PubMed ID: 21752703
    [Abstract] [Full Text] [Related]

  • 19. Vibrational spectra and potential energy distributions for 4,5-dichloro-3-hydroxypyridazine by density functional theory and normal coordinate calculations.
    Krishnakumar V, Ramasamy R.
    Spectrochim Acta A Mol Biomol Spectrosc; 2005 Sep 15; 61(11-12):2526-32. PubMed ID: 16043044
    [Abstract] [Full Text] [Related]

  • 20. FT-IR and Raman spectra vibrational assignments and density functional calculations of 1-naphthyl acetic acid.
    Krishnakumar V, Mathammal R, Muthunatesan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Jun 15; 70(1):210-6. PubMed ID: 17804282
    [Abstract] [Full Text] [Related]

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