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Journal Abstract Search

339 related items for PubMed ID: 23872018

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  • 7. Spectroscopic investigation, natural bond orbital analysis, HOMO-LUMO and thermodynamic functions of 2-tert-butyl-5-methyl anisole using DFT (B3LYP) calculations.
    Balachandran V, Santhi G, Karpagam V, Revathi B, Karabacak M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb 05; 136 Pt B():451-63. PubMed ID: 25448946
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  • 8. 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 05; 108():186-96. PubMed ID: 23474478
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  • 9. FT-IR, FT-Raman, ab initio and DFT studies, HOMO-LUMO and NBO analysis of 3-amino-5-mercapto-1,2,4-triazole.
    Xavier RJ, Gobinath E.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Feb 05; 86():242-51. PubMed ID: 22070998
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  • 10. Vibrational spectra and natural bond orbital analysis of organic crystal L-prolinium picrate.
    Edwin B, Amalanathan M, Hubert Joe I.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Oct 05; 96():10-7. PubMed ID: 22647437
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  • 11. 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 05; 78(5):1515-24. PubMed ID: 21377921
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  • 14. An experimental and theoretical investigation of Acenaphthene-5-boronic acid: conformational study, NBO and NLO analysis, molecular structure and FT-IR, FT-Raman, NMR and UV spectra.
    Karabacak M, Sinha L, Prasad O, Asiri AM, Cinar M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Nov 05; 115():753-66. PubMed ID: 23892116
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  • 15. 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 05; 115():275-86. PubMed ID: 23845985
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  • 16. Vibrational spectra (experimental and theoretical), molecular structure, natural bond orbital, HOMO-LUMO energy, Mulliken charge and thermodynamic analysis of N'-hydroxy-pyrimidine-2-carboximidamide by DFT approach.
    Jasmine NJ, Muthiah PT, Arunagiri C, Subashini A.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Jun 05; 144():215-25. PubMed ID: 25756689
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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 05; 96():668-76. PubMed ID: 22885079
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  • 18. Vibrational spectroscopic studies and DFT computation of the nonlinear optical molecule L-Valinium formate.
    Joselin Beaula T, Manimaran D, Hubert Joe I, Rastogi VK, Bena Jothy V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 May 21; 126():170-7. PubMed ID: 24603115
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  • 20. Synthesis, structural, spectroscopic studies, NBO analysis, NLO and HOMO-LUMO of 4-methyl-N-(3-nitrophenyl)benzene sulfonamide with experimental and theoretical approaches.
    Sarojini K, Krishnan H, Kanakam CC, Muthu S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 May 21; 108():159-70. PubMed ID: 23466326
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