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  • Computational Chemistry and Molecular Modeling  (3)
  • High resolution GC-MS  (3)
  • Wiley-Blackwell  (6)
  • 1
    Electronic Resource
    Electronic Resource
    Catalytic transformation of anise (Pimpinella anisum L.) oil over zeolite Y (1995)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 18 (1995), S. 501-503 
    Details
    ISSN: 0935-6304
    Keywords: High resolution GC-MS ; Mass spectrometry ; Anise oil ; Catalytic transformation ; Zeolite Y ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240180810
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  • 2
    Electronic Resource
    Electronic Resource
    Theoretical study of the interaction of Ga. Ga+, and Ga2+ with the hydrogen molecule (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 781-791 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The C2v, potential energy curves for the interaction of Ga, Ga+, and Ga2+ with the hydrogen molecule were calculated using the pseudopotential method of Durand et al. and triple-ζ gaussian basis sets. Electronic correlation has been taken into account by MRCI + MP2 calculations. We studied the 2B2(4p), 2A1(4p), 2A1(5s), and 2B2(5p) surfaces for the Ga + H2, the 1A1, 3B2, and 1B2 surfaces for Ga+ + H2 and the 2A1,(4s), 2B2, and 2A1(5s) surfaces for the Ga2+ + H2 reaction. We first analyzed the unrelaxed H2 approach to the metallic center, followed by the angle relaxation. The reactivity in all the interactions studied are analyzed with a model mechanism, previously proposed by us. © 1992 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560440869
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  • 3
    Electronic Resource
    Electronic Resource
    A quantal approximation to the study of the collisional resonances in the NA-N2 system (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 369-377 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Experimental works suggest the existence of an oscillating complex in the collisional quenching of Na with N2 molecules. Until now, however, few efforts have been dedicated to the study of these possible complexes. In this work, a diabatic and diabatic-configuration interaction method are proposed in order to investigate the existence of these quasibound levels. The results and their comparison with other available data are presented and discussed.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360319
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  • 4
    Electronic Resource
    Electronic Resource
    Direct search methods for the molecular conformation problem (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 627-632 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: An important area of research in computational biochemistry is the design of molecules for specific applications. The design of these molecules, which depends on the accurate determination of their three-dimensional structure, can be formulated as a global optimization problem. In this article, we present results from the application of a new conformation searching method based on direct search methods. We compare these results to some earlier results using genetic algorithms and simulated annealing. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150606
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  • 5
    Electronic Resource
    Electronic Resource
    Catalytic transformation of copaiba (Copaifera officinalis) oil over zeolite ZSM-5 (1995)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 18 (1995), S. 54-58 
    Details
    ISSN: 0935-6304
    Keywords: High resolution capillary GC ; High resolution GC-MS ; Zeolite ZSM-5 ; Copaiba tree (Copaifera officinalis) ; Copaiba oil ; Fuel oil ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The oil extracted from the trunk of the copaiba tree (Copaifera officinalis) is composed of sesquiterpenes, C15H24, and a small amount (〉7 %) of sesquiterpenols, C15H26O; these were identified from their Kováts indices and mass spectra. The use of zeolites in the catalytic transformation of this renewable source of hydrocarbons is of interest in the search for new chemicals and ecologically clean fuels. Oil samples from copaiba trees growing in Colombia's Oriental Plains were circulated over zeolite ZSM-5 in a continuous flow fixed-bed micro reactor at 225, 265, and 325°C, for 1 h and subsequently analyzed by HRGC and GC-MS. Whereas only thirty four sesquiterpenes were identified in the original oil, over two hundred compounds were found in the product of the treatment of copaiba oil with zeolite ZSM-5. This complex mixture of sesquiterpenes, light aromatic compounds, and indene and naphthalene derivatives resulted from reactions such as isomerization, hydrogenation, cracking, and dehydrogenation with and without cracking. The amount of cracking products and aromatic compounds increased with reactor temperature but decreased with catalyst aging.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240180112
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  • 6
    Electronic Resource
    Electronic Resource
    A study of the compositional variation of the essential oil of ylang-ylang (Cananga odorata Hook Fil. et Thomson, formagenuina) during flower development (1995)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 18 (1995), S. 101-104 
    Details
    ISSN: 0935-6304
    Keywords: High resolution capillary GC ; High resolution GC-MS ; Essential oil analysis ; Ylang-ylang oil composition ; Cananga odorata ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Volatile secondary metabolites from Colombian ylang-ylang flowers were obtained by combined steam distillation - solvent extraction. The samples were analyzed by high resolution gas chromatography with flame ionization, nitrogen/phosphorus, or mass spectrometric detection. The chemical composition of the oils extracted from flowers at different stages of development differed both qualitatively and quantitatively. The generation of total volatile metabolites, light oxygenated compounds in particular, increased markedly during flower maturation. In this work the quality of the ylang-ylang essential oils was studied as a function of flower maturity.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240180206
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