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205 related items for PubMed ID: 16852657

  • 1. Density functional theory (DFT) and DRIFTS investigations of the formation and adsorption of enolic species on the Ag/Al2O3 surface.
    Gao H, He H, Yu Y, Feng Q.
    J Phys Chem B; 2005 Jul 14; 109(27):13291-5. PubMed ID: 16852657
    [Abstract] [Full Text] [Related]

  • 2. Theoretical and experimental study on formation and adsorption of enolic species on Ag-Pd/Al2O3 catalyst.
    Gao H, He H, Feng Q, Wang J.
    Spectrochim Acta A Mol Biomol Spectrosc; 2005 Oct 14; 61(13-14):3117-23. PubMed ID: 16165062
    [Abstract] [Full Text] [Related]

  • 3. Conformational analysis of sulfate species on Ag/Al2O3 by means of theoretical and experimental vibration spectra.
    Wu Q, Gao H, He H.
    J Phys Chem B; 2006 Apr 27; 110(16):8320-4. PubMed ID: 16623515
    [Abstract] [Full Text] [Related]

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  • 5. DRIFTS investigation and DFT calculation of the adsorption of CO on Pt/TiO2, Pt/CeO2 and FeOx/Pt/CeO2.
    Gao H, Xu W, He H, Shi X, Zhang X, Tanaka K.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Dec 15; 71(4):1193-8. PubMed ID: 18550422
    [Abstract] [Full Text] [Related]

  • 6. Conformational analysis and comparison between theoretical and experimental vibration spectra for isocyanate species on Ag/Al2O3 catalyst.
    Gao H, He H.
    Spectrochim Acta A Mol Biomol Spectrosc; 2005 Apr 15; 61(6):1233-8. PubMed ID: 15741126
    [Abstract] [Full Text] [Related]

  • 7. A comparative DFT study of the structure and vibration spectra of the intermediate of the OCS heterogeneous reaction.
    Gao H, Yang Y, Liu L.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Feb 15; 86():115-9. PubMed ID: 22055556
    [Abstract] [Full Text] [Related]

  • 8. Experimental and CIS, TD-DFT, ab initio calculations of visible spectra and the vibrational frequencies of sulfonyl azide-azoic dyes.
    Teimouri A, Chermahini AN, Taban K, Dabbagh HA.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Mar 15; 72(2):369-77. PubMed ID: 19042151
    [Abstract] [Full Text] [Related]

  • 9. Molecular structure, spectroscopic studies and first-order molecular hyperpolarizabilities of ferulic acid by density functional study.
    Sebastian S, Sundaraganesan N, Manoharan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Oct 01; 74(2):312-23. PubMed ID: 19581124
    [Abstract] [Full Text] [Related]

  • 10. Ab initio and DFT studies of the molecular structures and vibrational spectra of succinonitrile.
    Umar Y, Morsy MA.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Apr 01; 66(4-5):1133-40. PubMed ID: 16872884
    [Abstract] [Full Text] [Related]

  • 11. Analysis of vibrational spectra of 1-chloro-2,4-dinitrobenzene based on density functional theory calculations.
    Krishnakumar V, Prabavathi N.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 May 01; 72(4):738-42. PubMed ID: 19124269
    [Abstract] [Full Text] [Related]

  • 12. Density functional theoretical calculations for a Co2/gamma-Al2O3 model catalyst: structures of the gamma-Al2O3 bulk and surface and attachment sites for Co2+ ions.
    Taniike T, Tada M, Morikawa Y, Sasaki T, Iwasawa Y.
    J Phys Chem B; 2006 Mar 16; 110(10):4929-36. PubMed ID: 16526733
    [Abstract] [Full Text] [Related]

  • 13. FT-IR vibrational spectrum and DFT:B3LYP/6-31G and B3LYP/6-311G structure and vibrational analysis of glycinate-guanidoacetate nickel (II) complex: [Ni(Gly)(Gaa)].
    Ramos JM, Versiane O, Felcman J, Téllez S CA.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Feb 16; 72(1):182-9. PubMed ID: 19036632
    [Abstract] [Full Text] [Related]

  • 14. Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 3,4-dimethylbenzaldehyde.
    Sundaraganesan N, Ilakiamani S, Dominic Joshua B.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Nov 16; 68(3):680-7. PubMed ID: 17418627
    [Abstract] [Full Text] [Related]

  • 15. Vibrational spectroscopy investigation using ab initio and density functional theory on p-anisaldehyde.
    Gunasekaran S, Seshadri S, Muthu S, Kumaresan S, Arunbalaji R.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Aug 16; 70(3):550-6. PubMed ID: 17870655
    [Abstract] [Full Text] [Related]

  • 16. Brönsted and Lewis acidity of the BF3/gamma-Al2O3 alkylation catalyst as revealed by solid-state NMR spectroscopy and DFT quantum chemical calculations.
    Yang J, Zheng A, Zhang M, Luo Q, Yue Y, Ye C, Lu X, Deng F.
    J Phys Chem B; 2005 Jul 14; 109(27):13124-31. PubMed ID: 16852633
    [Abstract] [Full Text] [Related]

  • 17. 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 14; 72(5):1076-83. PubMed ID: 19213598
    [Abstract] [Full Text] [Related]

  • 18. 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]

  • 19. DFT and ab initio calculations of the vibrational frequencies and visible spectra of triazenes derived from cyclic amines.
    Dabbagh HA, Teimouri A, Chermahini AN, Shiasi R.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Jun 15; 67(2):437-43. PubMed ID: 16965932
    [Abstract] [Full Text] [Related]

  • 20. Characterization of O2-CeO2 interactions using in situ Raman spectroscopy and first-principle calculations.
    Choi YM, Abernathy H, Chen HT, Lin MC, Liu M.
    Chemphyschem; 2006 Sep 11; 7(9):1957-63. PubMed ID: 16900562
    [Abstract] [Full Text] [Related]

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