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355 related items for PubMed ID: 22561753

  • 1. Structural, vibrational (FT-IR and FT-Raman) and UV-Vis spectral analysis of 1-phenyl-3-(1,2,3-thiadiazol-5-yl)urea by DFT method.
    Meganathan C, Sebastian S, Sivanesan I, Lee KW, Jeong BR, Oturak H, Sudha S, Sundaraganesan N.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Sep; 95():331-40. PubMed ID: 22561753
    [Abstract] [Full Text] [Related]

  • 2. 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]

  • 3. 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]

  • 4. 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; 108():186-96. PubMed ID: 23474478
    [Abstract] [Full Text] [Related]

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

  • 6. 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]

  • 7. 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 15; 99():379-89. PubMed ID: 23022613
    [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. 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]

  • 10. 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 15; 78(2):582-9. PubMed ID: 21190895
    [Abstract] [Full Text] [Related]

  • 11. 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 15; 83(1):478-89. PubMed ID: 21943716
    [Abstract] [Full Text] [Related]

  • 12. 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]

  • 13. Spectroscopic, electronic structure and natural bond analysis of 2-aminopyrimidine and 4-aminopyrazolo[3,4-d]pyrimidine: a comparative study.
    Prabavathi N, Nilufer A, Krishnakumar V, Akilandeswari L.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Oct 03; 96():226-41. PubMed ID: 22683558
    [Abstract] [Full Text] [Related]

  • 14. Experimental (FT-IR, FT-Raman and UV-Vis) spectra and theoretical DFT investigations of 2,3-diaminophenazine.
    Sylvestre S, Sebastian S, Oudayakumar K, Jayavarthanan T, Sundaraganesan N.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Oct 03; 96():401-12. PubMed ID: 22722074
    [Abstract] [Full Text] [Related]

  • 15. 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 03; 78(5):1515-24. PubMed ID: 21377921
    [Abstract] [Full Text] [Related]

  • 16. 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]

  • 17. 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]

  • 18. 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]

  • 19. Molecular structure, vibrational spectra, natural bond orbital and thermodynamic analysis of 3,6-dichloro-4-methylpyridazine and 3,6-dichloropyridazine-4-carboxylic acid by dft approach.
    Prabavathi N, Senthil Nayaki N, Venkatram Reddy B.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb 05; 136 Pt B():1134-48. PubMed ID: 25459510
    [Abstract] [Full Text] [Related]

  • 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 05; 108():159-70. PubMed ID: 23466326
    [Abstract] [Full Text] [Related]

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