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214 related items for PubMed ID: 14670475

  • 1. NIR-FT Raman and infrared spectra and ab initio computations of glycinium oxalate.
    Sajan D, Binoy J, Pradeep B, Venkata Krishna K, Kartha VB, Hubert Joe I, Jayakumar VS.
    Spectrochim Acta A Mol Biomol Spectrosc; 2004 Jan; 60(1-2):173-80. PubMed ID: 14670475
    [Abstract] [Full Text] [Related]

  • 2. FTIR and FT Raman, molecular geometry, vibrational assignments, ab initio and density functional theory calculations for 1,5-methylnaphthalene.
    Nagabalasubramanian PB, Periandy S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2010 Dec; 77(5):1099-107. PubMed ID: 20933463
    [Abstract] [Full Text] [Related]

  • 3. Vibrational investigation on FT-IR and FT-Raman spectra, IR intensity, Raman activity, peak resemblance, ideal estimation, standard deviation of computed frequencies analyses and electronic structure on 3-methyl-1,2-butadiene using HF and DFT (LSDA/B3LYP/B3PW91) calculations.
    Ramalingam S, Jayaprakash A, Mohan S, Karabacak M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Nov; 82(1):79-90. PubMed ID: 21813316
    [Abstract] [Full Text] [Related]

  • 4. FT-IR and Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometries and atomic charges of uracil and 5-methyluracil (thymine).
    Singh JS.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb 25; 137():625-40. PubMed ID: 25244296
    [Abstract] [Full Text] [Related]

  • 5. Investigation of hydrogen-bond network in bis(glycinium) oxalate using single-crystal neutron diffraction and spectroscopic studies.
    Chitra R, Choudhury RR.
    Acta Crystallogr B; 2007 Jun 25; 63(Pt 3):497-504. PubMed ID: 17507763
    [Abstract] [Full Text] [Related]

  • 6. Experimental (FTIR and FT-Raman) and ab initio and DFT study of vibrational frequencies of 5-amino-2-nitrobenzoic acid.
    Ramalingam M, Sundaraganesan N, Saleem H, Swaminathan J.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Nov 01; 71(1):23-30. PubMed ID: 18178128
    [Abstract] [Full Text] [Related]

  • 7. FT-IR, NIR-FT-Raman and gas phase infrared spectra of 3-aminoacetophenone by density functional theory and ab initio Hartree-Fock calculations.
    Subramanian MK, Anbarasan PM, Ilangovan V, Babu SM.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Nov 01; 71(1):59-67. PubMed ID: 18178129
    [Abstract] [Full Text] [Related]

  • 8. Structural, vibrational and ab initio studies of L-histidine oxalate.
    Dammak T, Fourati N, Abid Y, Boughzala H, Mlayah A, Minot C.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Apr 01; 66(4-5):1097-101. PubMed ID: 16876465
    [Abstract] [Full Text] [Related]

  • 9. Vibrational spectroscopic (FTIR and FT Raman) studies, first order hyperpolarizabilities and HOMO, LUMO analysis of p-toluenesulfonyl isocyanate using ab initio HF and DFT methods.
    Parimala K, Balachandran V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Oct 15; 81(1):711-23. PubMed ID: 21795105
    [Abstract] [Full Text] [Related]

  • 10. FT-IR, FT-Raman, ab initio and DFT structural, vibrational frequency and HOMO-LUMO analysis of 1-naphthaleneacetic acid methyl ester.
    Nagabalasubramanian PB, Karabacak M, Periandy S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Nov 15; 82(1):169-80. PubMed ID: 21820351
    [Abstract] [Full Text] [Related]

  • 11. Vibrational study of dialkylphosphonates: di-n-propyl- and di-i-propylphosphonates by semiempirical and ab initio methods.
    Carauta AN, de Souza V, Hollauer E, Téllez S CA.
    Spectrochim Acta A Mol Biomol Spectrosc; 2004 Jan 15; 60(1-2):41-51. PubMed ID: 14670460
    [Abstract] [Full Text] [Related]

  • 12. FT-IR and Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometries and atomic charges of uracil and 5-halogenated uracils (5-X-uracils; X=F, Cl, Br, I).
    Singh JS.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan 03; 117():502-18. PubMed ID: 24036044
    [Abstract] [Full Text] [Related]

  • 13. FTIR and FT-Raman spectra, assignments, ab initio HF and DFT analysis of xanthine.
    Arivazhagan M, Jeyavijayan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Jun 03; 79(1):161-8. PubMed ID: 21450515
    [Abstract] [Full Text] [Related]

  • 14. Ab initio HF and DFT simulations, FT-IR and FT-Raman vibrational analysis of alpha-chlorotoluene.
    Nagabalasubramanian PB, Periandy S, Mohan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2010 Sep 15; 77(1):150-9. PubMed ID: 20537941
    [Abstract] [Full Text] [Related]

  • 15. FT-IR, FT-Raman spectra and ab initio HF, DFT vibrational analysis of 2,3-difluoro phenol.
    Sundaraganesan N, Anand B, Meganathan C, Joshua BD.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Nov 15; 68(3):561-6. PubMed ID: 17324616
    [Abstract] [Full Text] [Related]

  • 16. FT-IR, FT-Raman, ab initio and DFT structural and vibrational frequency analysis of 6-aminopenicillanic acid.
    Swaminathan J, Ramalingam M, Sethuraman V, Sundaraganesan N, Sebastian S, Kurt M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2010 Jan 15; 75(1):183-90. PubMed ID: 19897407
    [Abstract] [Full Text] [Related]

  • 17. IR and Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometries and atomic charges of uracil and 5-aminouracil.
    Singh JS.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Sep 15; 130():313-28. PubMed ID: 24793482
    [Abstract] [Full Text] [Related]

  • 18. The spectroscopic (FTIR, FT-IR gas phase and FT-Raman), first order hyperpolarizabilities, NMR analysis of 2,4-dichloroaniline by ab initio HF and density functional methods.
    Sundaraganesan N, Karpagam J, Sebastian S, Cornard JP.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Jul 15; 73(1):11-9. PubMed ID: 19251476
    [Abstract] [Full Text] [Related]

  • 19. FT-Raman and FT-IR spectra, ab initio and density functional studies of 3,4-dichlorobenzyl alcohol.
    Sundaraganesan N, Anand B, Jian FF, Zhao P.
    Spectrochim Acta A Mol Biomol Spectrosc; 2006 Nov 15; 65(3-4):826-32. PubMed ID: 16574470
    [Abstract] [Full Text] [Related]

  • 20. FT-IR and FT-Raman, vibrational assignments, molecular geometry, ab initio (HF) and DFT (B3LYP) calculations for 1,3-dichlorobenzene.
    Mahadevan D, Periandy S, Ramalingam S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Sep 15; 79(5):962-9. PubMed ID: 21561799
    [Abstract] [Full Text] [Related]

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