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Journal Abstract Search

338 related items for PubMed ID: 24810022

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  • 2. Vibrational spectral analysis, computation of thermodynamic functions for various temperatures and NBO analysis of 2,3,4,5-tetrachlorophenol using ab initio HF and DFT calculations.
    Balachandran V, Rajeswari S, Lalitha S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Jan 15; 101():356-69. PubMed ID: 23123243
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  • 5. 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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  • 9. 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 Sep 15; 121():394-403. PubMed ID: 24280302
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  • 13. Spectroscopic (FT-IR, FT-Raman, NMR and UV-Visible) and quantum chemical studies of molecular geometry, Frontier molecular orbital, NLO, NBO and thermodynamic properties of salicylic acid.
    Suresh S, Gunasekaran S, Srinivasan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Nov 11; 132():130-41. PubMed ID: 24858354
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  • 16. Experimental and theoretical (FT-IR, FT-Raman, UV-vis, NMR) spectroscopic analysis and first order hyperpolarizability studies of non-linear optical material: (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2-en-1-one using density functional theory.
    Kumar A, Deval V, Tandon P, Gupta A, Deepak D'silva E.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Sep 15; 130():41-53. PubMed ID: 24762572
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  • 17. Structural features of the 2-amino-5-nitrobenzophenone by means of vibrational spectroscopy HF and DFT, first order hyperpolarizability, NBO, HOMO-LUMO and theromodynamic properties.
    Balachandran V, Santhi G, Karpagam V, Rastogi VK.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan 24; 118():835-46. PubMed ID: 24152867
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  • 20. Molecular structure and vibrational spectroscopic investigation of melamine using DFT theory calculations.
    Prabhaharan M, Prabakaran AR, Gunasekaran S, Srinivasan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Apr 05; 123():392-401. PubMed ID: 24412793
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