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Journal Abstract Search

1430 related items for PubMed ID: 25579656

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  • 7. Conformational stability, spectroscopic (FT-IR, FT-Raman and UV-Vis) analysis, NLO, NBO, FMO and Fukui function analysis of 4-hexylacetophenone by density functional theory.
    Saravanan S, Balachandran V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Mar 05; 138():406-23. PubMed ID: 25528503
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  • 8. Synthesis, structural, spectroscopic studies, NBO analysis, NLO and HOMO-LUMO of 4-methyl-N-(3-nitrophenyl)benzene sulfonamide with experimental and theoretical approaches.
    Sarojini K, Krishnan H, Kanakam CC, Muthu S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 May 05; 108():159-70. PubMed ID: 23466326
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  • 9. 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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  • 11. 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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  • 12. Experimental (XRD, FT-IR and UV-Vis) and theoretical modeling studies of Schiff base (E)-N'-((5-nitrothiophen-2-yl)methylene)-2-phenoxyaniline.
    Tanak H, Ağar AA, Büyükgüngör O.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan 24; 118():672-82. PubMed ID: 24096063
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  • 16. Conformational stability, the spectroscopic (FT-IR and UV), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 6,8-diphenylimidazo[1,2-α]pyrazine molecule by ab initio HF and density functional methods.
    Sıdır İ, Sıdır YG, Kayagil İ.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Oct 15; 81(1):339-52. PubMed ID: 21782498
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  • 18. 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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  • 20. Quantum chemical studies, vibrational analysis, molecular structure, first order hyper polarizability, NBO and HOMO-LUMO analysis of 3-hydroxybenzaldehyde and its cation.
    Muthu S, Prasath M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Nov 05; 115():789-99. PubMed ID: 23892343
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