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Journal Abstract Search

510 related items for PubMed ID: 23266679

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  • 2. 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; 97():144-54. PubMed ID: 22750683
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  • 5. 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; 121():394-403. PubMed ID: 24280302
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  • 6. Molecular structure investigation and spectroscopic studies on 2,3-difluorophenylboronic acid: a combined experimental and theoretical analysis.
    Karabacak M, Kose E, Atac A, Ali Cipiloglu M, Kurt M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Nov; 97():892-908. PubMed ID: 22902933
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  • 9. 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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  • 10. 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 05; 83(1):553-60. PubMed ID: 21958519
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  • 11. Comparative vibrational spectroscopic studies, HOMO-LUMO, NBO analyses and thermodynamic functions of p-cresol and 2-methyl-p-cresol based on DFT calculations.
    Balachandran V, Murugan M, Nataraj A, Karnan M, Ilango G.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Nov 11; 132():538-49. PubMed ID: 24892532
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  • 12. DFT, FT-Raman, FT-IR, HOMO-LUMO and NBO studies of 4-Methylmorpholine.
    Balachandran V, Mahalakshmi G, Lakshmi A, Janaki A.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Nov 11; 97():1101-10. PubMed ID: 22929905
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  • 13. Spectroscopic (infrared, Raman, UV and NMR) analysis, Gaussian hybrid computational investigation (MEP maps/HOMO and LUMO) on cyclohexanone oxime.
    Ramalingam S, Karabacak M, Periandy S, Puviarasan N, Tanuja D.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Oct 11; 96():207-20. PubMed ID: 22683556
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  • 14. 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 11; 79(5):1959-68. PubMed ID: 21703911
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  • 15. Vibrational study, first hyperpolarizability and HOMO-LUMO analyses on the structure of 2-hydroxy-6-nitro toluene.
    Arivazhagan M, Thilagavathi G.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Jun 11; 91():411-8. PubMed ID: 22402481
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  • 16. Molecular structure, vibrational spectra, HOMO, LUMO and NMR studies of 1,2-dichloro-4-nitrobenzene and 2,3,5,6-tetrachloro-1-nitrobenzene based on density functional calculations.
    Krishnakumar V, Barathi D, Mathammal R.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Feb 11; 86():196-204. PubMed ID: 22104327
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  • 17. FT-IR, FT-Raman, NMR studies and ab initio-HF, DFT-B3LYP vibrational analysis of 4-chloro-2-fluoroaniline.
    Arivazhagan M, Anitha Rexalin D.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Oct 11; 96():668-76. PubMed ID: 22885079
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  • 18. FT-IR and FT-Raman spectra, thermo dynamical behavior, HOMO and LUMO, UV, NLO properties, computed frequency estimation analysis and electronic structure calculations on α-bromotoluene.
    Govindarajan M, Periandy S, Carthigayen K.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Nov 11; 97():411-22. PubMed ID: 22820044
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  • 19. Studies of the molecular geometry, vibrational spectra, frontier molecular orbital, nonlinear optical and thermodynamics properties of aceclofenac by quantum chemical calculations.
    Suresh S, Gunasekaran S, Srinivasan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 May 05; 125():239-51. PubMed ID: 24556133
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  • 20. Determination of conformational and spectroscopic features of ethyl trans-alfa-cyano-3-indole-acrylate compound: an experimental and quantum chemical study.
    Cinar M, Karabacak M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Mar 05; 104():428-36. PubMed ID: 23274474
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