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Journal Abstract Search

744 related items for PubMed ID: 19640777

  • 1. NBO analysis and vibrational spectra of 2,6-bis(p-methyl benzylidene cyclohexanone) using density functional theory.
    Padmaja L, Amalanathan M, Ravikumar C, Hubert Joe I.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Oct 01; 74(2):349-56. PubMed ID: 19640777
    [Abstract] [Full Text] [Related]

  • 2. Molecular structure and vibrational spectra of 2,6-bis(benzylidene)cyclohexanone: a density functional theoretical study.
    Sajan D, Udaya Lakshmi K, Erdogdu Y, Joe IH.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Jan 01; 78(1):113-21. PubMed ID: 21050808
    [Abstract] [Full Text] [Related]

  • 3. Analysis of vibrational spectra of L-alanylglycine based on density functional theory calculations.
    Padmaja L, Ravikumar C, James C, Jayakumar VS, Hubert Joe I.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Nov 01; 71(1):252-62. PubMed ID: 18243781
    [Abstract] [Full Text] [Related]

  • 4. 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 01; 78(5):1515-24. PubMed ID: 21377921
    [Abstract] [Full Text] [Related]

  • 5. 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 01; 86():159-73. PubMed ID: 22137747
    [Abstract] [Full Text] [Related]

  • 6. 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 01; 79(5):1747-56. PubMed ID: 21680229
    [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 01; 78(2):590-600. PubMed ID: 21195659
    [Abstract] [Full Text] [Related]

  • 8. 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 01; 78(2):582-9. PubMed ID: 21190895
    [Abstract] [Full Text] [Related]

  • 9. Structural conformations and vibrational spectral study of chloroflavone with density functional theoretical simulations.
    Erdogdu Y, Unsalan O, Sajan D, Gulluoglu MT.
    Spectrochim Acta A Mol Biomol Spectrosc; 2010 Jul 01; 76(2):130-6. PubMed ID: 20363663
    [Abstract] [Full Text] [Related]

  • 10. DFT simulations and vibrational analysis of FT-IR and FT-Raman spectra of 2,4-diamino-6-hydroxypyrimidine.
    Subramanian MK, Anbarasan PM, Manimegalai S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Aug 15; 73(4):642-9. PubMed ID: 19406685
    [Abstract] [Full Text] [Related]

  • 11. Nonplanar property study of antifungal agent tolnaftate-spectroscopic approach.
    Dhas DA, Joe IH, Roy SD, Balachandran S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Sep 15; 79(5):993-1003. PubMed ID: 21565546
    [Abstract] [Full Text] [Related]

  • 12. 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]

  • 13. FT-IR, FT-Raman, ab initio and DFT studies, HOMO-LUMO and NBO analysis of 3-amino-5-mercapto-1,2,4-triazole.
    Xavier RJ, Gobinath E.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Feb 15; 86():242-51. PubMed ID: 22070998
    [Abstract] [Full Text] [Related]

  • 14. The spectroscopic FT-IR gas phase, FT-IR, FT-Raman, polarizabilities analysis of Naphthoic acid by density functional methods.
    Chandra S, Saleem H, Sundaraganesan N, Sebastian S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Oct 15; 74(3):704-13. PubMed ID: 19720562
    [Abstract] [Full Text] [Related]

  • 15. Density functional theory study, FT-IR and FT-Raman spectra and SQM force field calculation for vibrational analysis of 1, 3-Bis (hydroxymethyl) benzimidazolin-2-one.
    Joseph L, Sajan D, Chaitanya K, Devarajegowda HC, Isac J.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Oct 15; 114():432-40. PubMed ID: 23792238
    [Abstract] [Full Text] [Related]

  • 16. FT-Raman, FT-IR and UV-visible spectral investigations and ab initio computations of anti-epileptic drug: vigabatrin.
    Edwin B, Joe IH.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Oct 15; 114():633-41. PubMed ID: 23811150
    [Abstract] [Full Text] [Related]

  • 17. Vibrational spectroscopic studies and Natural Bond Orbital analysis of 4,6-dichloro-2-(methylthio)pyrimidine based on density functional theory.
    Balachandran V, Lakshmi A, Janaki A.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Oct 15; 81(1):1-7. PubMed ID: 21784700
    [Abstract] [Full Text] [Related]

  • 18. Density functional theory study on characterization of 3-chloro-1,2-benzisothiazole.
    Xavier RJ, Gobinath E.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Jun 15; 91():248-55. PubMed ID: 22381799
    [Abstract] [Full Text] [Related]

  • 19. 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]

  • 20. 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]

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