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469 related items for PubMed ID: 25514662

  • 1. NBO, HOMO-LUMO, UV, NLO, NMR and vibrational analysis of veratrole using FT-IR, FT-Raman, FT-NMR spectra and HF-DFT computational methods.
    Suvitha A, Periandy S, Gayathri P.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Mar 05; 138():357-69. PubMed ID: 25514662
    [Abstract] [Full Text] [Related]

  • 2. Vibrational analysis using FT-IR, FT-Raman spectra and HF-DFT methods and NBO, NLO, NMR, HOMO-LUMO, UV and electronic transitions studies on 2,2,4-trimethyl pentane.
    Suvitha A, Periandy S, Govindarajan M, Gayathri P.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Mar 05; 138():900-12. PubMed ID: 25459692
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  • 3. 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]

  • 4. Molecular structure, vibrational analysis (FT-IR, FT-Raman), NMR, UV, NBO and HOMO-LUMO analysis of N,N-Diphenyl Formamide based on DFT calculations.
    Mathammal R, Monisha NR, Yasaswini S, Krishnakumar V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Mar 15; 139():521-32. PubMed ID: 25579654
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  • 8. Spectroscopic (FT-IR, FT-Raman, NMR and UV-Visible) and quantum chemical studies of molecular geometry, Frontier molecular orbital, NLO, NBO and thermodynamic properties of salicylic acid.
    Suresh S, Gunasekaran S, Srinivasan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Nov 11; 132():130-41. PubMed ID: 24858354
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  • 9. Experimental and theoretical (FT-IR, FT-Raman, UV-vis, NMR) spectroscopic analysis and first order hyperpolarizability studies of non-linear optical material: (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2-en-1-one using density functional theory.
    Kumar A, Deval V, Tandon P, Gupta A, Deepak D'silva E.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Sep 15; 130():41-53. PubMed ID: 24762572
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  • 10. DFT calculations and experimental FT-IR, FT-Raman, NMR, UV-Vis spectral studies of 3-fluorophenylboronic acid.
    Karabacak M, Kose E, Sas EB, Kurt M, Asiri AM, Atac A.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb 05; 136 Pt B():306-20. PubMed ID: 25448934
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  • 11. The spectroscopic (FT-IR, FT-Raman, dispersive Raman and NMR) study of ethyl-6-chloronicotinate molecule by combined density functional theory.
    Karabacak M, Calisir Z, Kurt M, Kose E, Atac A.
    Spectrochim Acta A Mol Biomol Spectrosc; 2016 Jan 15; 153():754-70. PubMed ID: 26483317
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  • 12. Spectroscopic properties, NLO, HOMO-LUMO and NBO analysis of 2,5-Lutidine.
    Govindarajan M, Karabacak M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Oct 15; 96():421-35. PubMed ID: 22722076
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  • 13. 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
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  • 15. 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
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  • 16. Molecular vibrational investigation [FT-IR, FT-Raman, UV-Visible and NMR] on Bis(thiourea) Nickel chloride using HF and DFT calculations.
    Anand S, Sundararajan RS, Ramachandraraja C, Ramalingam S, Durga R.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Mar 05; 138():203-15. PubMed ID: 25498815
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  • 17. 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
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  • 18. Vibrational spectroscopic [FT-IR, FT-Raman] investigation on (2,4,5-Trichlorophenoxy) Acetic acid using computational [HF and DFT] analysis.
    Karthikeyan N, Joseph Prince J, Ramalingam S, Periandy S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Apr 24; 124():165-77. PubMed ID: 24486865
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  • 19. Experimental (FT-IR, FT-Raman, UV and NMR) and quantum chemical studies on molecular structure, spectroscopic analysis, NLO, NBO and reactivity descriptors of 3,5-Difluoroaniline.
    Pathak SK, Srivastava R, Sachan AK, Prasad O, Sinha L, Asiri AM, Karabacak M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Jan 25; 135():283-95. PubMed ID: 25078461
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