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562 related items for PubMed ID: 19514032

  • 1. Theoretical simulation of vibrational sum-frequency generation spectra from density functional theory: application to p-nitrothiophenol and 2,4-dinitroaniline.
    Guthmuller J, Cecchet F, Lis D, Caudano Y, Mani AA, Thiry PA, Peremans A, Champagne B.
    Chemphyschem; 2009 Aug 24; 10(12):2132-42. PubMed ID: 19514032
    [Abstract] [Full Text] [Related]

  • 2. Vibrational raman optical activity as a mean for revealing the helicity of oligosilanes: a quantum chemical investigation.
    Liégeois V, Quinet O, Champagne B.
    J Chem Phys; 2005 Jun 01; 122(21):214304. PubMed ID: 15974735
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  • 3. Molecular structure, IR spectra of 2-mercaptobenzothiazole and 2-mercaptobenzoxazole by density functional theory and ab initio Hartree-Fock calculations.
    Li XH, Tang ZX, Zhang XZ.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Sep 15; 74(1):168-73. PubMed ID: 19553157
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  • 4. FT-IR, FT-Raman vibrational spectra and molecular structure investigation of 2-chloro-4-methylaniline: a combined experimental and theoretical study.
    Karabacak M, Karagöz D, Kurt M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Jun 15; 72(5):1076-83. PubMed ID: 19213598
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  • 5. FT-IR, FT-Raman spectra and quantum chemical calculations of some chloro substituted phenoxy acetic acids.
    Sundaraganesan N, Meganathan C, Karthikeyan B.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Jul 15; 70(2):430-8. PubMed ID: 18282793
    [Abstract] [Full Text] [Related]

  • 6. Vibrational spectra and assignments of 3-aminobenzyl alcohol by ab initio Hartree-Fock and density functional method.
    Sundaraganesan N, Anand B, Meganathan C, Joshua BD, Saleem H.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Jan 15; 69(1):198-204. PubMed ID: 17512242
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  • 7. Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach.
    Cecchet F, Lis D, Caudano Y, Mani AA, Peremans A, Champagne B, Guthmuller J.
    J Phys Condens Matter; 2012 Mar 28; 24(12):124110. PubMed ID: 22394554
    [Abstract] [Full Text] [Related]

  • 8. Molecular structures and vibrational frequencies of xanthine and its methyl derivatives (caffeine and theobromine) by ab initio Hartree-Fock and density functional theory calculations.
    Ucun F, Sağlam A, Güçlü V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Jun 28; 67(2):342-9. PubMed ID: 16942910
    [Abstract] [Full Text] [Related]

  • 9. Simulation of IR and Raman spectra of p-hydroxyanisole and p-nitroanisole based on scaled DFT force fields and their vibrational assignments.
    Krishnakumar V, Prabavathi N.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Sep 15; 74(1):154-61. PubMed ID: 19523872
    [Abstract] [Full Text] [Related]

  • 10. DFT simulations and vibrational analysis of FT-IR and FT-Raman spectra of 2,4-diamino-6-hydroxypyrimidine.
    Subramanian MK, Anbarasan PM, Manimegalai S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Aug 15; 73(4):642-9. PubMed ID: 19406685
    [Abstract] [Full Text] [Related]

  • 11. Orientational analysis of dodecanethiol and p-nitrothiophenol SAMs on metals with polarisation-dependent SFG spectroscopy.
    Cecchet F, Lis D, Guthmuller J, Champagne B, Caudano Y, Silien C, Mani AA, Thiry PA, Peremans A.
    Chemphyschem; 2010 Feb 22; 11(3):607-15. PubMed ID: 20108300
    [Abstract] [Full Text] [Related]

  • 12. C-H stretching vibrations of methyl, methylene and methine groups at the vapor/alcohol (N = 1-8) interfaces.
    Lu R, Gan W, Wu BH, Zhang Z, Guo Y, Wang HF.
    J Phys Chem B; 2005 Jul 28; 109(29):14118-29. PubMed ID: 16852773
    [Abstract] [Full Text] [Related]

  • 13. Investigation of the resonance Raman spectra and excitation profiles of a monometallic ruthenium(II) [Ru(bpy)2(HAT)]2+ complex by time-dependent density functional theory.
    Guthmuller J, Champagne B, Moucheron C, Kirsch-De Mesmaeker A.
    J Phys Chem B; 2010 Jan 14; 114(1):511-20. PubMed ID: 19839617
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