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531 related items for PubMed ID: 16815087

  • 21. 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]

  • 22. Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 2-amino-5-methylphenol.
    Sundaraganesan N, Anand B, Joshua BD.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Jun 15; 67(2):550-8. PubMed ID: 16996297
    [Abstract] [Full Text] [Related]

  • 23. FT-Raman and FT-IR spectra, ab initio and density functional studies of 2-amino-4,5-difluorobenzoic acid.
    Sundaraganesan N, Ilakiamani S, Dominic Joshua B.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Jun 15; 67(2):287-97. PubMed ID: 16919499
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  • 24. 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
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  • 25. 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
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  • 26. Molecular structure and vibrational spectra of 3-chloro-4-fluoro benzonitrile by ab initio HF and density functional method.
    Sundaraganesan N, Meganathan C, Joshua BD, Mani P, Jayaprakash A.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Dec 01; 71(3):1134-9. PubMed ID: 18448383
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  • 27. FT-IR, NIR-FT-Raman and gas phase infrared spectra of 3-aminoacetophenone by density functional theory and ab initio Hartree-Fock calculations.
    Subramanian MK, Anbarasan PM, Ilangovan V, Babu SM.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Nov 01; 71(1):59-67. PubMed ID: 18178129
    [Abstract] [Full Text] [Related]

  • 28. Molecular structure and vibrational analysis of 3-Ethylpyridine using ab initio HF and density functional theory (B3LYP) calculations.
    Shakila G, Periandy S, Ramalingam S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Feb 01; 78(2):732-9. PubMed ID: 21183400
    [Abstract] [Full Text] [Related]

  • 29. FT-IR, FT-Raman, ab initio and DFT structural and vibrational frequency analysis of 6-aminopenicillanic acid.
    Swaminathan J, Ramalingam M, Sethuraman V, Sundaraganesan N, Sebastian S, Kurt M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2010 Jan 01; 75(1):183-90. PubMed ID: 19897407
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  • 30. 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 01; 79(1):161-8. PubMed ID: 21450515
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  • 31. Vibrational spectroscopic investigations, ab initio and DFT studies on 7-bromo-5-chloro-8-hydroxyquinoline.
    Arjunan V, Mohan S, Ravindran P, Mythili CV.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 May 01; 72(4):783-8. PubMed ID: 19112045
    [Abstract] [Full Text] [Related]

  • 32. FT-IR, FT-Raman spectra and quantum chemical calculations of 3,4-dimethoxyaniline.
    Sundaraganesan N, Priya M, Meganathan C, Joshua BD, Cornard JP.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Jun 01; 70(1):50-9. PubMed ID: 17765601
    [Abstract] [Full Text] [Related]

  • 33. 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 01; 72(2):436-44. PubMed ID: 19081287
    [Abstract] [Full Text] [Related]

  • 34. Spectroscopic investigation, computed IR intensity, Raman activity and vibrational frequency analysis on 3-bromoanisole using HF and DFT (LSDA/MPW1PW91) calculations.
    Ramalingam S, Periandy S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Feb 01; 78(2):835-43. PubMed ID: 21216183
    [Abstract] [Full Text] [Related]

  • 35. Experimental FTIR, FT-IR (gas phase), FT-Raman and NMR spectra, hyperpolarizability studies and DFT calculations of 3,5-dimethylpyrazole.
    Sundaraganesan N, Kavitha E, Sebastian S, Cornard JP, Martel M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Oct 15; 74(3):788-97. PubMed ID: 19729338
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  • 36. Synthesis, FTIR, FT-Raman, UV-visible, ab initio and DFT studies on benzohydrazide.
    Arjunan V, Rani T, Mythili CV, Mohan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Aug 15; 79(3):486-96. PubMed ID: 21531171
    [Abstract] [Full Text] [Related]

  • 37. Vibrational spectra and assignments of 2-amino-5-iodopyridine by ab initio Hartree-Fock and density functional methods.
    Sundaraganesan N, Meganathan C, Anand B, Joshua BD, Lapouge C.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Jul 15; 67(3-4):830-6. PubMed ID: 17018261
    [Abstract] [Full Text] [Related]

  • 38. Vibrational spectroscopic (FTIR and FTRaman) investigation using ab initio (HF) and DFT (LSDA and B3LYP) analysis on the structure of Toluic acid.
    Babu PD, Periandy S, Ramalingam S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Apr 15; 78(4):1321-8. PubMed ID: 21273116
    [Abstract] [Full Text] [Related]

  • 39. FT-Raman and FT-IR spectra, vibrational assignments and density functional studies of 5-bromo-2-nitropyridine.
    Sundaraganesan N, Ilakiamani S, Saleem H, Wojciechowski PM, Michalska D.
    Spectrochim Acta A Mol Biomol Spectrosc; 2005 Oct 15; 61(13-14):2995-3001. PubMed ID: 16165042
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  • 40. Spectroscopic (FTIR and FT Raman) analysis and vibrational study on 2,3-dimethyl naphthalene using ab-initio HF and DFT calculations.
    Prabhu T, Periandy S, Mohan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Feb 15; 78(2):566-74. PubMed ID: 21185771
    [Abstract] [Full Text] [Related]

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