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755 related items for PubMed ID: 21571581

  • 1. Molecular structure, vibrational, UV and NBO analysis of 4-chloro-7-nitrobenzofurazan by DFT calculations.
    Kurt M, Babu PC, Sundaraganesan N, Cinar M, Karabacak M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Sep; 79(5):1162-70. PubMed ID: 21571581
    [Abstract] [Full Text] [Related]

  • 2. Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV and NBO analysis of 2-chlorobenzonitrile by density functional method.
    Krishnan AR, Saleem H, Subashchandrabose S, Sundaraganesan N, Sebastain S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Feb; 78(2):582-9. PubMed ID: 21190895
    [Abstract] [Full Text] [Related]

  • 3. Molecular structure, vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 2-aminobenzimidazole.
    Sudha S, Karabacak M, Kurt M, Cinar M, Sundaraganesan N.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Dec 15; 84(1):184-95. PubMed ID: 21981941
    [Abstract] [Full Text] [Related]

  • 4. The spectroscopic (FT-IR, FT-IR gas phase, FT-Raman and UV) and NBO analysis of 4-Hydroxypiperidine by density functional method.
    Sebastian S, Sundaraganesan N.
    Spectrochim Acta A Mol Biomol Spectrosc; 2010 Mar 15; 75(3):941-52. PubMed ID: 20056479
    [Abstract] [Full Text] [Related]

  • 5. The spectroscopic (FT-IR, FT-Raman), NCA, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of L-cysteine by ab inito HF and density functional method.
    Chandra S, Saleem H, Sebastian S, Sundaraganesan N.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 May 15; 78(5):1515-24. PubMed ID: 21377921
    [Abstract] [Full Text] [Related]

  • 6. Experimental, theoretical calculations of the vibrational spectra and conformational analysis of 2,4-di-tert-butylphenol.
    Kalaichelvan S, Sundaraganesan N, Dereli O, Sayin U.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Jan 15; 85(1):198-209. PubMed ID: 22020168
    [Abstract] [Full Text] [Related]

  • 7. Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV), first order hyperpolarizabilities, NBO and TD-DFT analysis of the 4-methyl-2-cyanobiphenyl.
    Sebastian S, Sundaraganesan N, Karthikeiyan B, Srinivasan V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Feb 15; 78(2):590-600. PubMed ID: 21195659
    [Abstract] [Full Text] [Related]

  • 8. Vibrational spectroscopic study and NBO analysis on bis(4-amino-5-mercapto-1,2,4-triazol-3-yl) methane using DFT method.
    Subashchandrabose S, Krishnan AR, Saleem H, Parameswari R, Sundaraganesan N, Thanikachalam V, Manikandan G.
    Spectrochim Acta A Mol Biomol Spectrosc; 2010 Nov 15; 77(4):877-84. PubMed ID: 20832355
    [Abstract] [Full Text] [Related]

  • 9. Vibrational spectroscopic (FT-IR and FT-Raman), first-order hyperpolarizablity, HOMO, LUMO, NBO, Mulliken charges and structure determination of 2-bromo-4-chlorotoluene.
    Arunagiri C, Arivazhagan M, Subashini A.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Sep 15; 79(5):1747-56. PubMed ID: 21680229
    [Abstract] [Full Text] [Related]

  • 10. Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV-vis spectra, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis, thermodynamic properties of benzophenone 2,4-dicarboxylic acid by ab initio HF and density functional method.
    Chaitanya K.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Feb 15; 86():159-73. PubMed ID: 22137747
    [Abstract] [Full Text] [Related]

  • 11. The spectroscopic (FTIR, FT-Raman and UV-Vis spectra), DFT and normal coordinate computations of m-nitromethylbenzoate.
    Gnanasambandan T, Gunasekaran S, Seshadri S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Aug 15; 112():52-61. PubMed ID: 23659951
    [Abstract] [Full Text] [Related]

  • 12. Anharmonic vibrational analysis of 3,4-diaminopyridine and 3-aminopyridine by density functional theory calculations.
    Karpagam J, Sundaraganesan N, Kalaichelvan S, Sebastian S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2010 Sep 01; 76(5):502-12. PubMed ID: 20483656
    [Abstract] [Full Text] [Related]

  • 13. Molecular structure and vibrational spectroscopic studies of Chrysin using HF and Density Functional Theory.
    Sundaraganesan N, Mariappan G, Manoharan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Feb 15; 87():67-76. PubMed ID: 22153594
    [Abstract] [Full Text] [Related]

  • 14. Quantum mechanical and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV) investigations of antiepileptic drug Ethosuximide.
    Chamundeeswari SP, Samuel EJ, Sundaraganesan N.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Dec 15; 83(1):478-89. PubMed ID: 21943716
    [Abstract] [Full Text] [Related]

  • 15. Synthesis, spectroscopic (FT-IR, FT-Raman, 13C, 1H, UV) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2(2-Hydroxyphenyl)-N-(4-Methylphenyl) Nitrone.
    Sheela NR, Sampathkrishnan S, Thirumalai Kumar M, Muthu S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 May 15; 109():272-81. PubMed ID: 23542518
    [Abstract] [Full Text] [Related]

  • 16. Molecular structure, vibrational spectra and DFT molecular orbital calculations (TD-DFT and NMR) of the antiproliferative drug Methotrexate.
    Ayyappan S, Sundaraganesan N, Aroulmoji V, Murano E, Sebastian S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2010 Sep 15; 77(1):264-75. PubMed ID: 20621610
    [Abstract] [Full Text] [Related]

  • 17. FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular geometry of butylated hydroxy toluene.
    Babu PC, Sundaraganesan N, Dereli Ö, Türkkan E.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Aug 15; 79(3):562-9. PubMed ID: 21501967
    [Abstract] [Full Text] [Related]

  • 18. Molecular structure, spectroscopic studies and first-order molecular hyperpolarizabilities of ferulic acid by density functional study.
    Sebastian S, Sundaraganesan N, Manoharan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Oct 01; 74(2):312-23. PubMed ID: 19581124
    [Abstract] [Full Text] [Related]

  • 19. Molecular structure, spectroscopic (FT-IR, FT-Raman, NMR, UV) studies and first-order molecular hyperpolarizabilities of 1,2-bis(3-methoxy-4-hydroxybenzylidene)hydrazine by density functional method.
    Subramanian N, Sundaraganesan N, Jayabharathi J.
    Spectrochim Acta A Mol Biomol Spectrosc; 2010 Jul 01; 76(2):259-69. PubMed ID: 20413344
    [Abstract] [Full Text] [Related]

  • 20. The spectroscopic (FT-IR, FT-Raman, UV) and first order hyperpolarizability, HOMO and LUMO analysis of 3-aminobenzophenone by density functional method.
    Karabacak M, Kurt M, Cinar M, Ayyappan S, Sudha S, Sundaraganesan N.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Jun 15; 92():365-76. PubMed ID: 22446786
    [Abstract] [Full Text] [Related]

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