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276 related items for PubMed ID: 24793483

  • 1. Molecular geometry, conformational, vibrational spectroscopic, molecular orbital and Mulliken charge analysis of 2-acetoxybenzoic acid.
    Govindasamy P, Gunasekaran S, Srinivasan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Sep 15; 130():329-36. PubMed ID: 24793483
    [Abstract] [Full Text] [Related]

  • 2. Natural bond orbital analysis, electronic structure and vibrational spectral analysis of N-(4-hydroxyl phenyl) acetamide: a density functional theory.
    Govindasamy P, Gunasekaran S, Ramkumaar GR.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Sep 15; 130():621-33. PubMed ID: 24813292
    [Abstract] [Full Text] [Related]

  • 3. Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, UV-Visible) study, potential energy surface scan, Fukui function analysis and HOMO-LUMO analysis of 3-tert-butyl-4-methoxyphenol by DFT methods.
    Saravanan S, Balachandran V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Sep 15; 130():604-20. PubMed ID: 24813291
    [Abstract] [Full Text] [Related]

  • 4. Spectroscopic (infrared, Raman, UV and NMR) analysis, Gaussian hybrid computational investigation (MEP maps/HOMO and LUMO) on cyclohexanone oxime.
    Ramalingam S, Karabacak M, Periandy S, Puviarasan N, Tanuja D.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Oct 15; 96():207-20. PubMed ID: 22683556
    [Abstract] [Full Text] [Related]

  • 5. Conformational analysis, spectroscopic study (FT-IR, FT-Raman, UV, 1H and 13C NMR), molecular orbital energy and NLO properties of 5-iodosalicylic acid.
    Karaca C, Atac A, Karabacak M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb 05; 136 Pt B():295-305. PubMed ID: 25448933
    [Abstract] [Full Text] [Related]

  • 6. Vibrational assignment, HOMO-LUMO and NBO analysis of (2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol by density functional theory.
    Rajalakshmi K, Gunasekaran S, Kumaresan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Sep 15; 130():466-79. PubMed ID: 24813275
    [Abstract] [Full Text] [Related]

  • 7. Spectroscopic studies (FTIR, FT-Raman and UV-Visible), normal coordinate analysis, NBO analysis, first order hyper polarizability, HOMO and LUMO analysis of (1R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine molecule by ab initio HF and density functional methods.
    Muthu S, Ramachandran G.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Sep 15; 121():394-403. PubMed ID: 24280302
    [Abstract] [Full Text] [Related]

  • 8. Spectroscopic (FT-IR/FT-Raman) and computational (HF/DFT) investigation and HOMO/LUMO/MEP analysis on 2-amino-4-chlorophenol.
    Ramalingam S, Periandy S, Karabacak M, Karthikeyan N.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Mar 15; 104():337-51. PubMed ID: 23274261
    [Abstract] [Full Text] [Related]

  • 9. Molecular structure analysis and spectroscopic characterization of 9-methoxy-2H-furo[3,2-g]chromen-2-one with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations.
    Swarnalatha N, Gunasekaran S, Muthu S, Nagarajan M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb 25; 137():721-9. PubMed ID: 25262140
    [Abstract] [Full Text] [Related]

  • 10. DFT analysis on the molecular structure, vibrational and electronic spectra of 2-(cyclohexylamino)ethanesulfonic acid.
    Renuga Devi TS, Sharmi kumar J, Ramkumaar GR.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb 25; 137():761-77. PubMed ID: 25262144
    [Abstract] [Full Text] [Related]

  • 11. Quantum chemical vibrational study, molecular property, FTIR, FT-Raman spectra, NBO, HOMO-LUMO energies and thermodynamic properties of 1-methyl-2-phenyl benzimidazole.
    Karnan M, Balachandran V, Murugan M, Murali MK.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Sep 15; 130():143-51. PubMed ID: 24785089
    [Abstract] [Full Text] [Related]

  • 12. Spectroscopic studies (FTIR, FT-Raman and UV), potential energy surface scan, normal coordinate analysis and NBO analysis of (2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl) piperidine-3,4,5-triol by DFT methods.
    Isac Paulraj E, Muthu S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 May 15; 108():38-49. PubMed ID: 23454843
    [Abstract] [Full Text] [Related]

  • 13. Conformational stability, vibrational (FT-IR and FT-Raman) spectra and computational analysis of m-trifluoromethyl benzoic acid.
    Balachandran V, Karpagam V, Santhi G, Revathi B, Ilango G, Kavimani M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb 25; 137():165-75. PubMed ID: 25218226
    [Abstract] [Full Text] [Related]

  • 14. Vibrational spectra (FT-IR, FT-Raman), frontier molecular orbital, first hyperpolarizability, NBO analysis and thermodynamics properties of Piroxicam by HF and DFT methods.
    Suresh S, Gunasekaran S, Srinivasan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Mar 05; 138():447-59. PubMed ID: 25523048
    [Abstract] [Full Text] [Related]

  • 15. Spectroscopic properties, NLO, HOMO-LUMO and NBO analysis of 2,5-Lutidine.
    Govindarajan M, Karabacak M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Oct 05; 96():421-35. PubMed ID: 22722076
    [Abstract] [Full Text] [Related]

  • 16. FT-IR, FT-Raman and UV spectral investigation: computed frequency estimation analysis and electronic structure calculations on chlorobenzene using HF and DFT.
    Govindarajan M, Karabacak M, Udayakumar V, Periandy S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Mar 05; 88():37-48. PubMed ID: 22197345
    [Abstract] [Full Text] [Related]

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  • 20. Vibrational spectroscopic studies of Isoleucine by quantum chemical calculations.
    Moorthi PP, Gunasekaran S, Ramkumaar GR.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Apr 24; 124():365-74. PubMed ID: 24508874
    [Abstract] [Full Text] [Related]

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