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1474 related items for PubMed ID: 25448937

  • 21. 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]

  • 22. Quantum chemical density functional theory studies on the molecular structure and vibrational spectra of mannitol.
    Moorthi PP, Gunasekaran S, Swaminathan S, Ramkumaar GR.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb 25; 137():412-22. PubMed ID: 25233034
    [Abstract] [Full Text] [Related]

  • 23.
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  • 24. Vibrational spectra and normal coordinate analysis of 2-hydroxy-3-(2-methoxyphenoxy) propyl carbamate.
    Muthu S, Renuga S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Nov 11; 132():313-25. PubMed ID: 24878438
    [Abstract] [Full Text] [Related]

  • 25. Vibrational frequency analysis, FT-IR, FT-Raman, ab initio, HF and DFT studies, NBO, HOMO-LUMO and electronic structure calculations on pycolinaldehyde oxime.
    Suvitha A, Periandy S, Boomadevi S, Govindarajan M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan 03; 117():216-24. PubMed ID: 23994677
    [Abstract] [Full Text] [Related]

  • 26.
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  • 27. Molecular structure (monomeric and dimeric) and hydrogen bonds in 5-benzyl 2-thiohydantoin studied by FT-IR and FT-Raman spectroscopy and DFT calculations.
    Deval V, Kumar A, Gupta V, Sharma A, Gupta A, Tandon P, Kunimoto KK.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Nov 11; 132():15-26. PubMed ID: 24845873
    [Abstract] [Full Text] [Related]

  • 28. DFT studies on vibrational spectra, HOMO-LUMO, NBO and thermodynamic function analysis of cyanuric fluoride.
    Prabhaharan M, Prabakaran AR, Gunasekaran S, Srinivasan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb 05; 136 Pt B():494-503. PubMed ID: 25448950
    [Abstract] [Full Text] [Related]

  • 29. Experimental and theoretical spectroscopic studies, HOMO-LUMO, NBO and NLMO analysis of 3,5-dibromo-2,6-dimethoxy pyridine.
    Xavier RJ, Gobinath E.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Nov 05; 97():215-22. PubMed ID: 22765940
    [Abstract] [Full Text] [Related]

  • 30. Comparative vibrational spectroscopic studies, HOMO-LUMO, NBO analyses and thermodynamic functions of p-cresol and 2-methyl-p-cresol based on DFT calculations.
    Balachandran V, Murugan M, Nataraj A, Karnan M, Ilango G.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Nov 11; 132():538-49. PubMed ID: 24892532
    [Abstract] [Full Text] [Related]

  • 31. Vibrational spectroscopic study and NBO analysis on tranexamic acid using DFT method.
    Muthu S, Prabhakaran A.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Aug 14; 129():184-92. PubMed ID: 24747330
    [Abstract] [Full Text] [Related]

  • 32. 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]

  • 33. 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]

  • 34. Molecular structure, NLO, MEP, NBO analysis and spectroscopic characterization of 2,5-dimethylanilinium dihydrogen phosphate with experimental (FT-IR and FT-Raman) techniques and DFT calculations.
    Guidara S, Feki H, Abid Y.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Dec 10; 133():856-66. PubMed ID: 25014546
    [Abstract] [Full Text] [Related]

  • 35. DFT, FT-Raman, FT-IR, HOMO-LUMO and NBO studies of 4-Methylmorpholine.
    Balachandran V, Mahalakshmi G, Lakshmi A, Janaki A.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Nov 10; 97():1101-10. PubMed ID: 22929905
    [Abstract] [Full Text] [Related]

  • 36. 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]

  • 37. Structure and vibrational spectra of melaminium bis(trifluoroacetate) trihydrate: FT-IR, FT-Raman and quantum chemical calculations.
    Sangeetha V, Govindarajan M, Kanagathara N, Marchewka MK, Gunasekaran S, Anbalagan G.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 May 05; 125():252-63. PubMed ID: 24556134
    [Abstract] [Full Text] [Related]

  • 38. 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 05; 78(5):1515-24. PubMed ID: 21377921
    [Abstract] [Full Text] [Related]

  • 39. Molecular structure, vibrational spectra, natural bond orbital and thermodynamic analysis of 3,6-dichloro-4-methylpyridazine and 3,6-dichloropyridazine-4-carboxylic acid by dft approach.
    Prabavathi N, Senthil Nayaki N, Venkatram Reddy B.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb 05; 136 Pt B():1134-48. PubMed ID: 25459510
    [Abstract] [Full Text] [Related]

  • 40. 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 05; 96():207-20. PubMed ID: 22683556
    [Abstract] [Full Text] [Related]

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