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677 related items for PubMed ID: 24657464

  • 1. Experimental and theoretical investigation of the molecular structure, conformational stability, hyperpolarizability, electrostatic potential, thermodynamic properties and NMR spectra of pharmaceutical important molecule: 4'-methylpropiophenone.
    Karunakaran V, Balachandran V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jul 15; 128():1-14. PubMed ID: 24657464
    [Abstract] [Full Text] [Related]

  • 2. 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 15; 115():275-86. PubMed ID: 23845985
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  • 3. Spectroscopic studies (FTIR, FT-Raman and UV-Visible), normal coordinate analysis, NBO analysis, first order hyper polarizability, HOMO and LUMO analysis of (1R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine molecule by ab initio HF and density functional methods.
    Muthu S, Ramachandran G.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Nov 15; 121():394-403. PubMed ID: 24280302
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  • 5. Vibrational spectroscopic (FT-IR and FT-Raman) studies, natural bond orbital analysis and molecular electrostatic potential surface of Isoxanthopterin.
    Prabavathi N, Nilufer A, Krishnakumar V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Oct 15; 114():101-13. PubMed ID: 23751224
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  • 7. Molecular structure, vibrational, UV, NMR, hyperpolarizability, NBO and HOMO-LUMO analysis of Pteridine2,4-dione.
    Prabavathi N, Nilufer A, Krishnakumar V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Dec 15; 99():292-302. PubMed ID: 23085999
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  • 10. Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation, conformational stability, NLO properties, HOMO-LUMO and NBO analysis of hydroxyquinoline derivatives by density functional theory calculations.
    Prabavathi N, Nilufer A, Krishnakumar V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Oct 15; 114():449-74. PubMed ID: 23792240
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  • 13. 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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  • 14. 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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  • 15. Quantum chemical density functional theory studies on the molecular structure and vibrational spectra of mannitol.
    Moorthi PP, Gunasekaran S, Swaminathan S, Ramkumaar GR.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb 25; 137():412-22. PubMed ID: 25233034
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  • 17. Vibrational spectra, monomer, dimer, NBO, HOMO, LUMO and NMR analyses of trans-4-hydroxy-L-proline.
    Xavier RJ, Dinesh P.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jul 15; 128():54-68. PubMed ID: 24657468
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  • 19. Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV-vis spectra, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis, thermodynamic properties of benzophenone 2,4-dicarboxylic acid by ab initio HF and density functional method.
    Chaitanya K.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Feb 15; 86():159-73. PubMed ID: 22137747
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