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  • Protonated cytosine  (2)
  • Keywords: Frequency-dependent polarizabilities  (1)
  • Springer  (3)
  • 1
    Digitale Medien
    Digitale Medien
    Calculation of Frequency-Dependent Polarizabilities of Quasi-One-Dimensional Systems (1997)
    Springer
    Journal of molecular modeling 3 (1997), S. 182-192 
    Details
    ISSN: 0948-5023
    Schlagwort(e): Keywords: Frequency-dependent polarizabilities ; quasi-one-dimensional systems ; nonlinear optics ; coupled Hartree-Fock method
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract Calculations of frequency-dependent polarizabilities of quasi-one-dimensional systems are reported using the coupled Hartree-Fock method recently developed for polymers. Computations have been performed for infinite model chains of hydrogen and water molecules, respectively. The frequency dispersions applying different basis sets agree very well with theoretical results in the literature both for the chain and the respective molecule. In addition the dynamic polarizabilities of the conjugated periodic systems polyacetylene, polycarbonitrile and polyaziridine have been investigated.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/s008940050030
    Standort Signatur Erwartet Verfügbarkeit
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    Artikel (Nationallizenzen)
    Volltext
  • 2
    Digitale Medien
    Digitale Medien
    Non-empirical SCF MO studies on the protonation of biopolymer constituents (1981)
    Springer
    Theoretical chemistry accounts 60 (1981), S. 283-297 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Protonated cytosine ; Protonated thymine ; Tautomeric forms
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract Proton affinities of several of the tautomeric forms of cytosine and thymine have been calculated using theab initio Hartree-Fock-Roothaan SCF method. Several of the most stable protonated forms may be obtained by direct protonation from one of the two most stable neutral forms. The calculated total energies do not exclude the possibility of the coexistence of several protonated forms in acidic solutions.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00553749
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
    Artikel (Nationallizenzen)
    Volltext
  • 3
    Digitale Medien
    Digitale Medien
    Non-empirical SCF MO studies on the protonation of biopolymer constituents (1981)
    Springer
    Theoretical chemistry accounts 60 (1981), S. 283-297 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Protonated cytosine ; Protonated thymine ; Tautomeric forms
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract Proton affinities of several of the tautomeric forms of cytosine and thymine have been calculated using theab initio Hartree-Fock-Roothaan SCF method. Several of the most stable protonated forms may be obtained by direct protonation from one of the two most stable neutral forms. The calculated total energies do not exclude the possibility of the coexistence of several protonated forms in acidic solutions.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF02394728
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
    Artikel (Nationallizenzen)
    Volltext
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