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Journal Abstract Search

303 related items for PubMed ID: 24012980

  • 1. Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2,4-bis(2-methoxyphenyl)-1-phenylanthracene-9,10-dione by ab initio HF and density functional methods.
    Joseph T, Varghese HT, Panicker CY, Thiemann T, Viswanathan K, Van Alsenoy C, Manojkumar TK.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan 03; 117():413-21. PubMed ID: 24012980
    [Abstract] [Full Text] [Related]

  • 2. 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 Jan 03; 121():394-403. PubMed ID: 24280302
    [Abstract] [Full Text] [Related]

  • 3. Vibrational spectra, molecular structure, NBO, HOMO-LUMO and first order hyperpoalarizability analysis of 1,4-bis(4-formylphenyl)anthraquinone by density functional theory.
    Renjith R, Mary YS, Varghese HT, Panicker CY, Thiemann T, Van Alsenoy C.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Oct 15; 131():225-34. PubMed ID: 24835730
    [Abstract] [Full Text] [Related]

  • 4. 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
    [Abstract] [Full Text] [Related]

  • 5. Electronic absorption, vibrational spectra, nonlinear optical properties, NBO analysis and thermodynamic properties of N-(4-nitro-2-phenoxyphenyl) methanesulfonamide molecule by ab initio HF and density functional methods.
    Rajamani T, Muthu S, Karabacak M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 May 15; 108():186-96. PubMed ID: 23474478
    [Abstract] [Full Text] [Related]

  • 6. Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, 13C, 1H, UV) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 4-[(4-aminobenzene) sulfonyl] aniline by ab initio HF and density functional method.
    Muthu S, Maheswari JU.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Jun 15; 92():154-63. PubMed ID: 22446762
    [Abstract] [Full Text] [Related]

  • 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 15; 78(5):1515-24. PubMed ID: 21377921
    [Abstract] [Full Text] [Related]

  • 8. 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 15; 96():668-76. PubMed ID: 22885079
    [Abstract] [Full Text] [Related]

  • 9. Theoretical investigations on molecular structure, vibrational spectra, HOMO, LUMO, NBO analysis and hyperpolarizability calculations of thiophene-2-carbohydrazide.
    Balachandran V, Janaki A, Nataraj A.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan 24; 118():321-30. PubMed ID: 24060478
    [Abstract] [Full Text] [Related]

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  • 11. Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione by density functional methods.
    Renjith R, Mary YS, Panicker CY, Varghese HT, Pakosińska-Parys M, Van Alsenoy C, Manojkumar TK.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Apr 24; 124():500-13. PubMed ID: 24508888
    [Abstract] [Full Text] [Related]

  • 12. Vibrational spectroscopic (FT-IR, FT-Raman) and quantum chemical calculations of 1-(5,5-dioxido-10H-phenothiazin-10-yl)ethanone.
    Kaur M, Mary YS, Panicker CY, Varghese HT, Yathirajan HS, Byrappa K, Van Alsenoy C.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Apr 24; 120():445-55. PubMed ID: 24211803
    [Abstract] [Full Text] [Related]

  • 13. Thermal and magnetic properties and vibrational analysis of 4-(dimethylamino) pyridine: a quantum chemical approach.
    Balachandran V, Rajeswari S, Lalitha S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Apr 24; 124():277-84. PubMed ID: 24500730
    [Abstract] [Full Text] [Related]

  • 14. 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
    [Abstract] [Full Text] [Related]

  • 15. Quantum mechanical study of the structure and vibrational spectroscopic (FT-IR and FT-Raman), first-order hyperpolarizability, NBO and HOMO-LUMO studies of 4-bromo-3-nitroanisole.
    Balachandran V, Karunakaran V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Apr 15; 106():284-98. PubMed ID: 23416886
    [Abstract] [Full Text] [Related]

  • 16. Vibrational spectral investigation, NBO, first hyperpolarizability and UV-Vis spectral analysis of 3,5-dichlorobenzonitrile and m-bromobenzonitrile by ab initio and density functional theory methods.
    Senthil kumar J, Jeyavijayan S, Arivazhagan M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb 05; 136 Pt B():234-46. PubMed ID: 25440585
    [Abstract] [Full Text] [Related]

  • 17. Vibrational and UV spectra, first order hyperpolarizability, NBO and HOMO-LUMO analysis of 4-chloro-N-(2-methyl-2,3-dihydroindol-1-yl)-3-sulfamoyl-benzamide.
    Muthu S, Rajamani T, Karabacak M, Asiri AM.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Mar 25; 122():1-14. PubMed ID: 24291448
    [Abstract] [Full Text] [Related]

  • 18. Vibrational spectroscopic (FT-IR and FT-Raman) studies, HOMO-LUMO, NBO analysis and MEP of 6-methyl-1-({[(2E)-2-methyl-3-phenyl-prop-2-en-1-yl]oxy}methyl)-1,2,3,4-tetra-hydroquinazoline-2,4-dione, a potential chemotherapeutic agent, using density functional methods.
    Sebastian SS, Al-Tamimi AM, El-Brollosy NR, El-Emam AA, Yohannan Panicker C, Van Alsenoy C.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Jan 05; 134():316-25. PubMed ID: 25022504
    [Abstract] [Full Text] [Related]

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