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689 related items for PubMed ID: 17482868

  • 1. Density functional theory study of vibrational spectra and assignment of fundamental vibrational modes of 1-methyl-4-piperidone.
    Krishnakumar V, Keresztury G, Sundius T, Seshadri S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Nov; 68(3):845-50. PubMed ID: 17482868
    [Abstract] [Full Text] [Related]

  • 2. 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; 62(4-5):931-9. PubMed ID: 15950535
    [Abstract] [Full Text] [Related]

  • 3. 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; 70(5):991-6. PubMed ID: 18035588
    [Abstract] [Full Text] [Related]

  • 4. 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; 69(2):528-33. PubMed ID: 17553736
    [Abstract] [Full Text] [Related]

  • 5. 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]

  • 6. 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; 76(1):12-21. PubMed ID: 20308014
    [Abstract] [Full Text] [Related]

  • 7. DFT studies, vibrational spectra and conformational stability of 4-hydroxy-3-methylacetophenone and 4-hydroxy-3-methoxyacetophenone.
    Krishnakumar V, Balachandran V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2005 Sep; 61(11-12):2510-25. PubMed ID: 16043043
    [Abstract] [Full Text] [Related]

  • 8. 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; 61(11-12):2526-32. PubMed ID: 16043044
    [Abstract] [Full Text] [Related]

  • 9. 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; 72(4):743-7. PubMed ID: 19121975
    [Abstract] [Full Text] [Related]

  • 10. 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]

  • 11. Analysis of vibrational spectra of 5,6-dimethyl benzimidazole based on density functional theory calculations.
    Krishnakumar V, Seshadri S, Muthunatasen S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Nov 15; 68(3):811-6. PubMed ID: 17475545
    [Abstract] [Full Text] [Related]

  • 12. Vibrational spectra and structure of 5,6-diamino uracil and 5,6-dihydro-5-methyl uracil by density functional theory calculations.
    Krishnakumar V, Ramasamy R.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Feb 15; 66(2):503-11. PubMed ID: 16920007
    [Abstract] [Full Text] [Related]

  • 13. Revised vibrational band assignments for the experimental IR and Raman spectra of 2,3,4-trifluorobenzonitrile based on ab initio, DFT and normal coordinate calculations.
    Hiremath CS, Kalkoti GB, Aralakkanavar MK.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Sep 15; 74(1):200-4. PubMed ID: 19560961
    [Abstract] [Full Text] [Related]

  • 14. Density functional theory calculations and vibrational spectra of 3,5-dibromopyridine and 3,5-dichloro-2,4,6-trifluoropyridine.
    Krishnakumar V, Xavier RJ.
    Spectrochim Acta A Mol Biomol Spectrosc; 2005 Jan 01; 61(1-2):253-60. PubMed ID: 15556447
    [Abstract] [Full Text] [Related]

  • 15. 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 01; 72(4):738-42. PubMed ID: 19124269
    [Abstract] [Full Text] [Related]

  • 16. Structures and vibrational frequencies of 2-naphthoic acid and 6-bromo-2-naphthoic acid based on density functional theory calculations.
    Krishnakumar V, Mathammal R, Muthunatesan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Jun 01; 70(1):201-9. PubMed ID: 17822949
    [Abstract] [Full Text] [Related]

  • 17. Density functional and experimental studies on the FT-IR and FT-Raman spectra and structure of 2,6-diamino purine and 6-methoxy purine.
    Krishnakumar V, Ramasamy R.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Jan 01; 69(1):8-17. PubMed ID: 17466577
    [Abstract] [Full Text] [Related]

  • 18. Density functional theory studies on tautomeric stability and infrared and Raman spectra of some purine derivatives.
    Krishnakumar V, Dheivamalar S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Nov 01; 68(3):823-32. PubMed ID: 17433766
    [Abstract] [Full Text] [Related]

  • 19. 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 01; 74(5):1280-7. PubMed ID: 19875327
    [Abstract] [Full Text] [Related]

  • 20. Structures and vibrational frequencies of 2-hydroxy-3-methoxy-5-nitrobenzaldehyde and 2-methoxy-1-naphthaldehyde based on density functional theory calculations.
    Krishnakumar V, Balachandran V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2006 Feb 01; 63(2):464-76. PubMed ID: 15990355
    [Abstract] [Full Text] [Related]

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