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  • 1
    Electronic Resource
    Electronic Resource
    Band theory of some polymers derived from polyparaphenylene
    Amsterdam : Elsevier
    Solid State Communications 47 (1983), S. 965-968 
    Details
    ISSN: 0038-1098
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0038-1098(83)90979-1
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Refined AMOS for some organic semiconductors (1979)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 15 (1979), S. 15-35 
    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: For a few organic semiconductors we present calculations performed on a simple model by means of the field-theoretical formulation of the “different-orbitals-for-different-spins” method. The numerical methods are extensively described and the results are discussed in comparison with other methods existing in the same domain.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560150104
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Alternant molecular orbitals (amo's) for some organic semiconductors: Ion radical salts from 7, 7, 8, 8-tetracyanoquinodimethane (TCNQ) and chloranil/ para-phenylenediamine (PDC) charge transfer complex (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 1087-1095 
    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: We report an attempt of ab initio computation for the ground-state wave-function of a few organic semiconductors (namely TCNQ salts and the PDC charge transfer complex) for which we show that electrical conduction appears to look strongly like that of a band-gap semiconductor.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090614
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    AMOS and insulator-to-metal transitions (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 1021-1033 
    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: We describe an attempt to use the AMO method for the investigation of insulator metal transitions. One of the main features of the calculation is that it permits an extension of the AMO method to finite temperatures.The ability of the model to account for such transitions is emphasized for the special case of linear antiferromagnetic systems. We discuss possible generalizations by pointing out that there exists a connection with Peierls' model.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110615
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  • 5
    Electronic Resource
    Electronic Resource
    Toward a very simple picture of disorder effects in one-dimensional organic conductors (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 1057-1069 
    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: We present a simple model for the calculation of some properties of disordered one-dimensional organic conductors. We focus our attention on two points: the decrease of the insulator-to-metal transition temperature and the increase of the highest electrical conductivity temperature that both occur when the amount of disorder is increased. We give an explanation that brings a new insight to the still little understood zone around the insulator-to-metal transition. The model enters the general framework of the alternant molecular orbital method and seems to be a priori restricted to systems such as NMP-TCNQ. We discuss its possible application to more complicated systems such as TTF-TCNQ.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560180413
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    Paper (German National Licenses)
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