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Journal Abstract Search

189 related items for PubMed ID: 25997177

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  • 7. 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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  • 8. 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
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  • 9. 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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  • 10. Experimental, quantum chemical and NBO/NLMO investigations of pantoprazole.
    Rajesh P, Gunasekaran S, Gnanasambandan T, Seshadri S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb 05; 136 Pt B():247-55. PubMed ID: 25315871
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  • 11. 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 05; 108():38-49. PubMed ID: 23454843
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  • 13. 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
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  • 15. 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
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  • 16. FT-IR, FT-Raman and UV spectral investigation: computed frequency estimation analysis and electronic structure calculations on 1-bromo-2-methylnaphthalene.
    Govindarajan M, Karabacak M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Jan 15; 101():314-24. PubMed ID: 23123238
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  • 17. Crystallographic, experimental (FT-IR and FT-RS) and theoretical (DFT) investigation, UV-Vis, MEP, HOMO-LUMO and NBO/NLMO of (E)-1-[1-(4-Chlorophenyl)ethylidene]thiosemicarbazide.
    Saravanan RR, Seshadri S, Gunasekaran S, Mendoza-Meroño R, Garcia-Granda S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan 15; 121():268-75. PubMed ID: 24252291
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  • 18. FT-IR, FT-Raman and UV spectral investigation; computed frequency estimation analysis and electronic structure calculations on 1-nitronaphthalene.
    Govindarajan M, Karabacak M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Jan 15; 85(1):251-60. PubMed ID: 22024459
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  • 19. 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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  • 20. 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 15; 88():37-48. PubMed ID: 22197345
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