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  • 1
    Electronic Resource
    Electronic Resource
    The electronic structure of periodic protein models (1974)
    Springer
    Theoretical chemistry accounts 34 (1974), S. 157-163 
    Details
    ISSN: 1432-2234
    Keywords: Periodic protein models, electronic structure ; Polyglycine, parallel-chain β-conformation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The all-valence electron energy band structure has been calculated for β polyglycine in the parallel-chain pleated sheet conformation. The anisotropy of the charge carrier effective masses and mobilities have been investigated. The direction of the polypeptide backbone is found theoretically to be more favourable for electrical conduction than that of the hydrogen bonds.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00551366
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Potential energy calculations for the double internal rotation in acetone and dimethylamine (1983)
    Springer
    Theoretical chemistry accounts 64 (1983), S. 97-105 
    Details
    ISSN: 1432-2234
    Keywords: Potential energy calculations ; Acetone ; Dimethylamine
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract In the present work, the problem of the determination of the potential energy surface of double rotor molecules is examined in the case of acetone and dimethylamine. From the symmetry adapted functional form for the potential of acetone that of dimethylamine is deduced and the minimum number of conformations to be calculated is derived in order to have a reliable surface (minimal expansion). The potential energy functions for acetone and dimethylamine are then determined using different standard procedures. Special emphasis is put on the electronic correlation effects in the calculation. It is found that these effects significantly improve the potential energy function.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00550324
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    Paper (German National Licenses)
    Fulltext
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