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Journal Abstract Search

575 related items for PubMed ID: 23727670

  • 1. Conformational stability, vibrational spectra, HOMO-LUMO and NBO analysis of 1,3,4-thiadiazolidine-2,5-dithione with experimental (FT-IR and FT-Raman) techniques and scaled quantum mechanical calculations.
    Xavier RJ, Dinesh P.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Sep; 113():171-81. PubMed ID: 23727670
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  • 2. Conformational stability, molecular orbital studies (chemical hardness and potential), vibrational investigation and theoretical NBO analysis of 4-tert-butyl-3-methoxy-2,6-dinitrotoluene.
    Saravanan S, Balachandran V, Vishwanathan K.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Apr 24; 124():451-69. PubMed ID: 24508884
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  • 3. FTIR, FT-RAMAN, NMR, spectra, normal co-ordinate analysis, NBO, NLO and DFT calculation of N,N-diethyl-4-methylpiperazine-1-carboxamide molecule.
    Muthu S, Elamurugu Porchelvi E.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Nov 24; 115():275-86. PubMed ID: 23845985
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  • 4. 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 24; 97():1101-10. PubMed ID: 22929905
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  • 5. 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
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  • 6. 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
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  • 8. Comparative thermodynamic properties, vibrational spectral studies, NBO and HOMO-LUMO analyses of 3-chloro-2,4,5,6-tetrafluoropyridine and 4-bromo-2,3,5,6-tetrafluoropyridine based on density functional theory.
    Selvarani C, Balachandran V, Vishwanathan K.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Nov 11; 132():110-20. PubMed ID: 24858352
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  • 12. Quantum mechanical study of the structure and vibrational spectroscopic (FT-IR and FT-Raman), first-order hyperpolarizability, NBO and HOMO-LUMO studies of 4-bromo-3-nitroanisole.
    Balachandran V, Karunakaran V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Apr 11; 106():284-98. PubMed ID: 23416886
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  • 13. 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
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  • 14. NBO, HOMO, LUMO analysis and vibrational spectra (FTIR and FT Raman) of 1-Amino 4-methylpiperazine using ab initio HF and DFT methods.
    Mahalakshmi G, Balachandran V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Jan 25; 135():321-34. PubMed ID: 25084238
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  • 16. Vanillin and isovanillin: comparative vibrational spectroscopic studies, conformational stability and NLO properties by density functional theory calculations.
    Balachandran V, Parimala K.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Sep 25; 95():354-68. PubMed ID: 22542395
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