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548 related items for PubMed ID: 23659951

  • 1. The spectroscopic (FTIR, FT-Raman and UV-Vis spectra), DFT and normal coordinate computations of m-nitromethylbenzoate.
    Gnanasambandan T, Gunasekaran S, Seshadri S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Aug; 112():52-61. PubMed ID: 23659951
    [Abstract] [Full Text] [Related]

  • 2. Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV and NBO analysis of 2-chlorobenzonitrile by density functional method.
    Krishnan AR, Saleem H, Subashchandrabose S, Sundaraganesan N, Sebastain S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Feb; 78(2):582-9. PubMed ID: 21190895
    [Abstract] [Full Text] [Related]

  • 3. The spectroscopic (FT-IR, FT-IR gas phase, FT-Raman and UV) and NBO analysis of 4-Hydroxypiperidine by density functional method.
    Sebastian S, Sundaraganesan N.
    Spectrochim Acta A Mol Biomol Spectrosc; 2010 Mar; 75(3):941-52. PubMed ID: 20056479
    [Abstract] [Full Text] [Related]

  • 4. Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV), first order hyperpolarizabilities, NBO and TD-DFT analysis of the 4-methyl-2-cyanobiphenyl.
    Sebastian S, Sundaraganesan N, Karthikeiyan B, Srinivasan V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Feb; 78(2):590-600. PubMed ID: 21195659
    [Abstract] [Full Text] [Related]

  • 5. 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; 115():275-86. PubMed ID: 23845985
    [Abstract] [Full Text] [Related]

  • 6. 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
    [Abstract] [Full Text] [Related]

  • 7. Synthesis, spectroscopic (FT-IR, FT-Raman, 13C, 1H, UV) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2(2-Hydroxyphenyl)-N-(4-Methylphenyl) Nitrone.
    Sheela NR, Sampathkrishnan S, Thirumalai Kumar M, Muthu S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 May 15; 109():272-81. PubMed ID: 23542518
    [Abstract] [Full Text] [Related]

  • 8. Vibrational spectra, NBO, HOMO-LUMO and conformational stability studies of 4-hydroxythiobenzamide.
    Sambathkumar K.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Aug 05; 147():51-66. PubMed ID: 25827766
    [Abstract] [Full Text] [Related]

  • 9. Quantum mechanical and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV) investigations of antiepileptic drug Ethosuximide.
    Chamundeeswari SP, Samuel EJ, Sundaraganesan N.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Dec 05; 83(1):478-89. PubMed ID: 21943716
    [Abstract] [Full Text] [Related]

  • 10. 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
    [Abstract] [Full Text] [Related]

  • 11. Vibrational and electronic absorption spectral studies of 5-amino-1-(4-bromophenyl)-3-phenyl-1-H-pyrazole.
    Prasad MV, Chaitanya K, Udaya Sri N, Veeraiah V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Dec 05; 99():379-89. PubMed ID: 23022613
    [Abstract] [Full Text] [Related]

  • 12. 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 05; 86():159-73. PubMed ID: 22137747
    [Abstract] [Full Text] [Related]

  • 13. Vibrational spectroscopic study and NBO analysis on tranexamic acid using DFT method.
    Muthu S, Prabhakaran A.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Aug 14; 129():184-92. PubMed ID: 24747330
    [Abstract] [Full Text] [Related]

  • 14. Vibrational spectra (FT-IR and FT-Raman), molecular structure, natural bond orbital, and TD-DFT analysis of L-Asparagine Monohydrate by Density Functional Theory approach.
    Sylvestre S, Sebastian S, Edwin S, Amalanathan M, Ayyapan S, Jayavarthanan T, Oudayakumar K, Solomon S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Dec 10; 133():190-200. PubMed ID: 24945859
    [Abstract] [Full Text] [Related]

  • 15. 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 10; 108():186-96. PubMed ID: 23474478
    [Abstract] [Full Text] [Related]

  • 16. Molecular structure, vibrational, UV and NBO analysis of 4-chloro-7-nitrobenzofurazan by DFT calculations.
    Kurt M, Babu PC, Sundaraganesan N, Cinar M, Karabacak M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Sep 10; 79(5):1162-70. PubMed ID: 21571581
    [Abstract] [Full Text] [Related]

  • 17. Conformational stability, the spectroscopic (FT-IR and UV), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 6,8-diphenylimidazo[1,2-α]pyrazine molecule by ab initio HF and density functional methods.
    Sıdır İ, Sıdır YG, Kayagil İ.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Oct 15; 81(1):339-52. PubMed ID: 21782498
    [Abstract] [Full Text] [Related]

  • 18. Quantum mechanical and spectroscopic (FT-IR, 13C, 1H NMR and UV) investigations of potent antiepileptic drug 1-(4-chloro-phenyl)-3-phenyl-succinimide.
    Vitnik VD, Vitnik ŽJ, Banjac NR, Valentić NV, Ušćumlić GS, Juranić IO.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan 03; 117():42-53. PubMed ID: 23981413
    [Abstract] [Full Text] [Related]

  • 19. 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 03; 96():668-76. PubMed ID: 22885079
    [Abstract] [Full Text] [Related]

  • 20. Molecular structure, normal coordinate analysis, harmonic vibrational frequencies, NBO, HOMO-LUMO analysis and detonation properties of (S)-2-(2-oxopyrrolidin-1-yl) butanamide by density functional methods.
    Renuga S, Muthu S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan 24; 118():702-15. PubMed ID: 24096066
    [Abstract] [Full Text] [Related]

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