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  • 1
    Electronic Resource
    Electronic Resource
    Ab initio calculations of phenylene ring motions in polyphenylene oxide (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 563-578 
    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: An important class of polymers is comprised, in part, of 1,4-disubstituted phenylene groups. It is widely believed that large amplitude phenylene torsional motions play a critical role in determining such physical properties as the toughness and degree of crystallinity of these polymers. We have studied what is perhaps the simplest polymer in this class, polyphenylene oxide (PPO), using ab initio quantum chemistry methods to determine the conformational properties, torsional potential energy functions, and vibrational frequencies. From our calculations on dimer (diphenyl ether) and trimer (para-diphenoxy benzene) fragments emerges a qualitative description of the mechanism of phenylene rotation in the polymeric material.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290328
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  • 2
    Electronic Resource
    Electronic Resource
    Use of effective core potentials in perturbation corrections to the Koopmans theorem: Vertical ionization potentials of Cl2, ClN3, and ClNCO (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 875-886 
    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 valence-shell vertical ionization potentials of Cl2 were calculated by perturbation corrections to the Koopmans theorem using a traditional effective core potential based on a Phillips-Kleinman derivation and an improved effective core potential obtained by Christiansen, Lee, and Pitzer. Comparison of the results with an all-electron calculation demonstrated the reliability of the Christiansen-Lee-Pitzer effective core potential, which was then used to compute the vertical ionization potentials of ClN3 and ClNCO. The results shed new light in the interpretation of the photoelectron spectra of these molecules.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560230311
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  • 3
    Electronic Resource
    Electronic Resource
    Properties of blends containing two liquid crystalline polymers (1991)
    New York, NY : Wiley-Blackwell
    Polymers for Advanced Technologies 2 (1991), S. 25-30 
    Details
    ISSN: 1042-7147
    Keywords: Blends ; Liquid crystalline polymers ; Thermal analysis ; Orientation ; Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Blends containing two, wholly aromatic, naphthalene-based liquid crystalline polymers (LCPs) are studied. Experimental results show that the viscosities of the resulting blends are lower than the parent LCPs over the entire shear-rate range investigated. The orientation development following capillary flow demonstrates, that over a defined blend composition range, some blends have higher orientability than the constituent polymers. This is further manifested in the tensile and flexural properties of injection-molded specimens. A detailed analysis indicates that in the composition range where synergistic effects are observed in orientation development as well as in mechanical properties, only one glass transition temperature is detected. This suggests that “miscibility” is desirable for obtaining maximum properties in these blend systems.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/pat.1991.220020104
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  • 4
    Electronic Resource
    Electronic Resource
    Studies of the structure of blends containing two liquid crystal polymers (1990)
    New York, NY : Wiley-Blackwell
    Polymers for Advanced Technologies 1 (1990), S. 81-92 
    Details
    ISSN: 1042-7147
    Keywords: Blends ; Liquid crystal polymers ; Thermal analysis ; Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Blends in which both of the component materials are capable of forming liquid crystalline phases are considered in the present work. Solid-state characterization data are presented that suggest that chemical reaction is not a dominant event when two such materials are blended in the melt. Also, ideas of small-molecule liquid crystal mixing are shown to be not applicable to describe the behavior of this system. A formalism for describing blends of liquid crystal polymers, based on Windle's sequence matching arguments, is proposed.
    Additional Material: 19 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/pat.1990.220010110
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  • 5
    Electronic Resource
    Electronic Resource
    The onset of classical chaos in atom-surface scattering (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 515-525 
    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 relationship between surface rainbows and the onset of classical chaos in atom-surface scattering is discussed. The principal focus is the onset of chaos as a function of experimentally controllable parameters. The correspondence between the classical trapping and quantum mechanical selective adsorption resonances is briefly discussed. The connection with the more mathematical work of Grebogi and co-workers is also considered. © 1994 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520222
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