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Journal Abstract Search

550 related items for PubMed ID: 21958519

  • 1. Vibrational spectral analysis and first hyperpolarizability studies of 1-bromonaphthalene based on ab initio and DFT methods.
    Arivazhagan M, Rexalin DA.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Dec; 83(1):553-60. PubMed ID: 21958519
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  • 2. Vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 1,2-dichloro-4-nitrobenzene based on Hartree-Fock and DFT calculations.
    Arivazhagan M, Jeyavijayan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Jul; 79(2):376-83. PubMed ID: 21466973
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  • 3. FT-IR, FT-Raman vibrational spectra and molecular structure investigation of 2-chloro-4-methylaniline: a combined experimental and theoretical study.
    Karabacak M, Karagöz D, Kurt M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Jun; 72(5):1076-83. PubMed ID: 19213598
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  • 6. FTIR and FT-Raman spectra, molecular geometry, vibrational assignments, first-order hyperpolarizability, ab initio and DFT calculations for 3,4-dimethoxybenzonitrile.
    Jeyavijayan S, Arivazhagan M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Oct 15; 81(1):466-74. PubMed ID: 21752703
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  • 8. Synthesis, molecular conformation, vibrational and electronic transition, isometric chemical shift, polarizability and hyperpolarizability analysis of 3-(4-methoxy-phenyl)-2-(4-nitro-phenyl)-acrylonitrile: a combined experimental and theoretical analysis.
    Asiri AM, Karabacak M, Kurt M, Alamry KA.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Nov 15; 82(1):444-55. PubMed ID: 21856218
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  • 9. Experimental (FT-IR and FT-Raman), electronic structure and DFT studies on 1-methoxynaphthalene.
    Govindarajan M, Ganasan K, Periandy S, Karabacak M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Aug 15; 79(3):646-53. PubMed ID: 21530378
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  • 10. Molecular structure, vibrational spectral studies of pyrazole and 3,5-dimethyl pyrazole based on density functional calculations.
    Krishnakumar V, Jayamani N, Mathammal R.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Sep 15; 79(5):1959-68. PubMed ID: 21703911
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  • 12. Molecular structure, spectroscopic studies (FTIR, FT-Raman and NMR) and HOMO-LUMO analysis of 6-chloro-o-cresol and 4-chloro-3-methyl phenol by density functional theoretical study.
    Krishnakumar V, Kumar M, Prabavathi N, Mathammal R.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Nov 15; 97():144-54. PubMed ID: 22750683
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  • 15. 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 15; 77(5):1099-107. PubMed ID: 20933463
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  • 16. The spectroscopic (FT-IR, FT-Raman, UV) and first order hyperpolarizability, HOMO and LUMO analysis of 3-aminobenzophenone by density functional method.
    Karabacak M, Kurt M, Cinar M, Ayyappan S, Sudha S, Sundaraganesan N.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Jun 15; 92():365-76. PubMed ID: 22446786
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  • 17. FT-IR and FT-Raman vibrational spectra and molecular structure investigation of nicotinamide: A combined experimental and theoretical study.
    Ramalingam S, Periandy S, Govindarajan M, Mohan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2010 May 15; 75(5):1552-8. PubMed ID: 20227335
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  • 19. Spectroscopic investigation, computed IR intensity, Raman activity and vibrational frequency analysis on 3-bromoanisole using HF and DFT (LSDA/MPW1PW91) calculations.
    Ramalingam S, Periandy S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Feb 15; 78(2):835-43. PubMed ID: 21216183
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  • 20. 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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