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297 related items for PubMed ID: 19537745

  • 1. Evaluation of the ONIOM method for interpretation of infrared spectra of gas-phase molecules of biological interest.
    Poully JC, Grégoire G, Schermann JP.
    J Phys Chem A; 2009 Jul 16; 113(28):8020-6. PubMed ID: 19537745
    [Abstract] [Full Text] [Related]

  • 2. Transferable specific scaling factors for interpretation of infrared spectra of biomolecules from density functional theory.
    Bouteiller Y, Gillet JC, Grégoire G, Schermann JP.
    J Phys Chem A; 2008 Nov 20; 112(46):11656-60. PubMed ID: 18942809
    [Abstract] [Full Text] [Related]

  • 3. Evaluation of MP2, DFT, and DFT-D methods for the prediction of infrared spectra of peptides.
    Bouteiller Y, Poully JC, Desfrançois C, Grégoire G.
    J Phys Chem A; 2009 Jun 04; 113(22):6301-7. PubMed ID: 19435330
    [Abstract] [Full Text] [Related]

  • 4. Theoretical prediction of gas-phase infrared spectra of imidazo[1,2-a]pyrazinediones and imidazo[1,2-a]imidazo[1,2-d]pyrazinediones derived from glycine.
    Contreras-Torres FF, Basiuk VA.
    Spectrochim Acta A Mol Biomol Spectrosc; 2005 Sep 04; 61(11-12):2560-75. PubMed ID: 16043049
    [Abstract] [Full Text] [Related]

  • 5. Resonant infrared multiphoton dissociation spectroscopy of gas-phase protonated peptides. Experiments and Car-Parrinello dynamics at 300 K.
    Grégoire G, Gaigeot MP, Marinica DC, Lemaire J, Schermann JP, Desfrançois C.
    Phys Chem Chem Phys; 2007 Jun 28; 9(24):3082-97. PubMed ID: 17612732
    [Abstract] [Full Text] [Related]

  • 6. Mid-IR spectra of different conformers of phenylalanine in the gas phase.
    von Helden G, Compagnon I, Blom MN, Frankowski M, Erlekam U, Oomens J, Brauer B, Gerber RB, Meijer G.
    Phys Chem Chem Phys; 2008 Mar 07; 10(9):1248-56. PubMed ID: 18292858
    [Abstract] [Full Text] [Related]

  • 7. The structure of the protonated adenine dimer by infrared multiple photon dissociation spectroscopy and electronic structure calculations.
    Rajabi K, Theel K, Gillis EA, Beran G, Fridgen TD.
    J Phys Chem A; 2009 Jul 16; 113(28):8099-107. PubMed ID: 19548662
    [Abstract] [Full Text] [Related]

  • 8. An exploration of conformational search of leucine molecule and their vibrational spectra in gas phase using ab initio methods.
    Rai AK, Song C, Lin Z.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Sep 01; 73(5):865-70. PubMed ID: 19482510
    [Abstract] [Full Text] [Related]

  • 9. Vibrational spectroscopy of bare and solvated ionic complexes of biological relevance.
    Polfer NC, Oomens J.
    Mass Spectrom Rev; 2009 Sep 01; 28(3):468-94. PubMed ID: 19241457
    [Abstract] [Full Text] [Related]

  • 10. Isolated gramicidin peptides probed by IR spectroscopy.
    Rijs AM, Kabeláč M, Abo-Riziq A, Hobza P, de Vries MS.
    Chemphyschem; 2011 Jul 11; 12(10):1816-21. PubMed ID: 21656894
    [Abstract] [Full Text] [Related]

  • 11. A computational study of the ground and excited state structure and absorption spectra of free-base N-confused porphine and free-base N-confused tetraphenylporphyrin.
    Vyas S, Hadad CM, Modarelli DA.
    J Phys Chem A; 2008 Jul 24; 112(29):6533-49. PubMed ID: 18593108
    [Abstract] [Full Text] [Related]

  • 12. IR spectra of photopolymerized C60 films. Experimental and density functional theory study.
    Stepanian SG, Karachevtsev VA, Plokhotnichenko AM, Adamowicz L, Rao AM.
    J Phys Chem B; 2006 Aug 17; 110(32):15769-75. PubMed ID: 16898724
    [Abstract] [Full Text] [Related]

  • 13. Direct calculations of vibrational absorption and circular dichroism spectra of alanine dipeptide analog in water: quantum mechanical/molecular mechanical molecular dynamics simulations.
    Yang S, Cho M.
    J Chem Phys; 2009 Oct 07; 131(13):135102. PubMed ID: 19814574
    [Abstract] [Full Text] [Related]

  • 14. A density functional theory study of the structure and vibrational spectra of beta-carotene, capsanthin, and capsorubin.
    Requena A, Cerón-Carrasco JP, Bastida A, Zúñiga J, Miguel B.
    J Phys Chem A; 2008 May 29; 112(21):4815-25. PubMed ID: 18461911
    [Abstract] [Full Text] [Related]

  • 15. 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 29; 73(1):11-9. PubMed ID: 19251476
    [Abstract] [Full Text] [Related]

  • 16. Gas-phase vibrational spectroscopy and ab initio study of organophosphorus compounds: discrimination between species and conformers.
    Cuisset A, Mouret G, Pirali O, Roy P, Cazier F, Nouali H, Demaison J.
    J Phys Chem B; 2008 Oct 02; 112(39):12516-25. PubMed ID: 18781711
    [Abstract] [Full Text] [Related]

  • 17. Probing the specific interactions and structures of gas-phase vancomycin antibiotics with cell-wall precursor through IRMPD spectroscopy.
    Poully JC, Lecomte F, Nieuwjaer N, Manil B, Schermann JP, Desfrançois C, Calvo F, Grégoire G.
    Phys Chem Chem Phys; 2010 Apr 14; 12(14):3606-15. PubMed ID: 20336259
    [Abstract] [Full Text] [Related]

  • 18. Infrared spectra of homogeneous and heterogeneous proton-bound dimers in the gas phase.
    Fridgen TD, MacAleese L, Maitre P, McMahon TB, Boissel P, Lemaire J.
    Phys Chem Chem Phys; 2005 Jul 21; 7(14):2747-55. PubMed ID: 16189589
    [Abstract] [Full Text] [Related]

  • 19. Combined experimental studies and theoretical calculations to yield the complete molecular structure and vibrational spectra of (CH3)3GeH.
    Roldán ML, Brandán SA, Masters Née Hinchley SL, Wann DA, Robertson HE, Rankin DW, Altabef AB.
    J Phys Chem A; 2009 Apr 30; 113(17):5195-204. PubMed ID: 19298067
    [Abstract] [Full Text] [Related]

  • 20. Correlation between computed gas-phase and experimentally determined solution-phase infrared spectra: models of the iron-iron hydrogenase enzyme active site.
    Tye JW, Darensbourg MY, Hall MB.
    J Comput Chem; 2006 Sep 30; 27(12):1454-62. PubMed ID: 16807976
    [Abstract] [Full Text] [Related]

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