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Journal Abstract Search

320 related items for PubMed ID: 21784700

  • 1. Vibrational spectroscopic studies and Natural Bond Orbital analysis of 4,6-dichloro-2-(methylthio)pyrimidine based on density functional theory.
    Balachandran V, Lakshmi A, Janaki A.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Oct 15; 81(1):1-7. PubMed ID: 21784700
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  • 3. Analysis of vibrational spectra of L-alanylglycine based on density functional theory calculations.
    Padmaja L, Ravikumar C, James C, Jayakumar VS, Hubert Joe I.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Nov 01; 71(1):252-62. PubMed ID: 18243781
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  • 5. Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV), first order hyperpolarizabilities, NBO and TD-DFT analysis of the 4-methyl-2-cyanobiphenyl.
    Sebastian S, Sundaraganesan N, Karthikeiyan B, Srinivasan V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Feb 01; 78(2):590-600. PubMed ID: 21195659
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  • 7. 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 01; 78(5):1515-24. PubMed ID: 21377921
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  • 9. Vibrational spectra and potential energy distributions for 4,5-dichloro-3-hydroxypyridazine by density functional theory and normal coordinate calculations.
    Krishnakumar V, Ramasamy R.
    Spectrochim Acta A Mol Biomol Spectrosc; 2005 Sep 01; 61(11-12):2526-32. PubMed ID: 16043044
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  • 10. 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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  • 11. Spectroscopic, electronic structure and natural bond analysis of 2-aminopyrimidine and 4-aminopyrazolo[3,4-d]pyrimidine: a comparative study.
    Prabavathi N, Nilufer A, Krishnakumar V, Akilandeswari L.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Oct 15; 96():226-41. PubMed ID: 22683558
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  • 12. NBO analysis and vibrational spectra of 2,6-bis(p-methyl benzylidene cyclohexanone) using density functional theory.
    Padmaja L, Amalanathan M, Ravikumar C, Hubert Joe I.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Oct 01; 74(2):349-56. PubMed ID: 19640777
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  • 14. FTIR and FT Raman, molecular geometry, vibrational assignments, ab initio and density functional theory calculations for 1,5-methylnaphthalene.
    Nagabalasubramanian PB, Periandy S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2010 Dec 01; 77(5):1099-107. PubMed ID: 20933463
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  • 17. Quantum mechanical and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV) investigations of antiepileptic drug Ethosuximide.
    Chamundeeswari SP, Samuel EJ, Sundaraganesan N.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Dec 01; 83(1):478-89. PubMed ID: 21943716
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  • 18. Vibrational spectral investigation and natural bond orbital analysis of pharmaceutical compound 7-Amino-2,4-dimethylquinolinium formate - DFT approach.
    Suresh DM, Amalanathan M, Sebastian S, Sajan D, Hubert Joe I, Bena Jothy V, Nemec I.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Nov 01; 115():595-602. PubMed ID: 23872018
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  • 19. FTIR, FT-Raman spectra and ab initio DFT vibrational analysis of 2,4-dichloro-6-nitrophenol.
    Sundaraganesan N, Anand B, Dominic Joshua B.
    Spectrochim Acta A Mol Biomol Spectrosc; 2006 Dec 01; 65(5):1053-62. PubMed ID: 16716652
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  • 20. Vibrational spectroscopic (FTIR and FT Raman) studies, first order hyperpolarizabilities and HOMO, LUMO analysis of p-toluenesulfonyl isocyanate using ab initio HF and DFT methods.
    Parimala K, Balachandran V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Oct 15; 81(1):711-23. PubMed ID: 21795105
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