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  • Atomic, Molecular and Optical Physics  (3)
  • Chemical Engineering  (3)
  • Wiley-Blackwell  (6)
  • Nature Publishing Group
  • 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
    Dr. Bernhard Wunderlich: An innovative educator pioneer in the physical chemistry of polymers (1992)
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 1177-1187 
    Details
    ISSN: 0032-3888
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/pen.760321702
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  • 4
    Electronic Resource
    Electronic Resource
    Thermal characterization of high performance PBI and 6F polymers and their alloys (1992)
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 1236-1241 
    Details
    ISSN: 0032-3888
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: The effectiveness of thermal analysis as a technique for screening polymeric candidates for high temperature composite application is described. DSC, DMA, and TGA were employed to measure glass transition temperature, characterize blend phase morphology, and assess thermo-oxidative stability. The materials studied were polybenzimidazole (PBI), polyimide copolymer (6FCoPI), and blends of PBI with Ultem 1000™ and 6FCoPI. The potential of misinterpretation of thermal analysis as the primary screening tool was also demonstrated. It was shown that if thermal analysis was used with insufficient understanding of the chemistry and physics of the materials under investigation, highly misleading conclusions may be derived.
    Additional Material: 14 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/pen.760321709
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  • 5
    Electronic Resource
    Electronic Resource
    Theoretical investigations on some rigid-rod polymers used as high-performance materials (1984)
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 24 (1984), S. 218-225 
    Details
    ISSN: 0032-3888
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: This review focuses on a new type of para-catenated aromatic polymer being used in the preparation of high-performance films and fibers of exceptional strength, thermal stability, and environmental resistance, including inertness to essentially all common solvents. Polymers of this type include cis and transpoly(p-phenylene benzobisoxazole) (PBO), and the cis and trans forms of the corresponding poly(p-phenylene benzobis-thiazole)(PBT). The purpose of this paper is to summarize the authors' theoretical work on the structures, conformational energies, intermolecular interactions, and electronic properties of PBO and PBT chains, including the protonated forms known to exist in strong acids. The emphasis is on how such studies provide a molecular understanding of the unusual properties and processing characteristics of this new class of materials.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/pen.760240309
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  • 6
    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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