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  • 1
    ISSN: 1432-2234
    Schlagwort(e): Key words: Basis set superposition error ; Intermolecular interactions ; Restricted open shell Hartree-Fock ; Self-consistent field for molecular interactions
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract. The self-consistent field (SCF) for molecularinteractions algorithm, particularly devised to compute intermolecular interactions, is extended to the case in which one of the two interacting fragments is an open shell system. The method excludes the basis set superposition error in an a priori fashion. To preserve the simplicity of the standard SCF procedure, Guest and Saunders equations concerning the open shell fragment are modified at the cost of a negligible complication with respect to the usual algorithm.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 2
    ISSN: 1615-6102
    Schlagwort(e): Cellular evolution ; Epixenosomes ; Eukaryotes ; Prokaryotes ; Symbiosis ; In situ hybridization
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Summary Epixenosomes live on the dorsal surface of their ciliate host,Euplotidium itoi. They lack a nuclear envelope and divide like prokaryotes. On the other hand they have a morphological and functional cell compartmentalization and possess tubules that are sensible to tubulin inhibitors and positively react with different antitubulin antibodies. In the present paper, as a first step to investigate their real nature, the in situ hybridization technique was applied at the ultrastructural level. Different prokaryotic and eukaryotic probes suitable for detecting rRNA genes were used. An additional test was performed with the gene encoding for β tubulin in the ciliateEuplotes crassus. Positive results, evidenced by a precise localization of gold particles, were obtained with all the eukaryotic probes used. These probes were obtained from organisms belonging to three different kingdoms (Protista, Animalia, Plantae). On the contrary, no hybridization was obtained with prokaryotic probes, not even when the probe used was an oligonucleotide complementary to all bacterial 16S rRNA so far sequenced. On the basis of these results and of the other observations so far accumulated, the possible eukaryotic nature of epixenosomes is discussed.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 3
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 69 (1998), S. 151-158 
    ISSN: 0020-7608
    Schlagwort(e): BSSE ; SCF-MI ; intermolecular interactions ; analytic gradient Hessian ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A modification of the Roothaan equations was described in a previous work, which aimed to avoid the BSSE at the Hartree-Fock level of theory. The resulting scheme was called the self-consistent field for molecular interactions (SCF-MI) to underline its special usefulness in the computation of intermolecular interactions. The method provides a complete a priori elimination of the BSSE, while taking into account the natural nonorthogonality of the MOs of the two interacting fragments. Compatibility with the usual formulation of the analytic derivatives of the SCF energy is also guaranteed. This allowed the implementation of gradient-optimization algorithms and force constant matrix computations in both the direct and conventional SCF approaches. The SCF-MI method has been incorporated into the GAMESS-US package. Tests have been performed at the Department of Chemistry of the Iowa State University. Increases in the complication and computation time are minimal if compared to standard SCF codes and the method shows much less basis-set dependence in the predicted molecular properties.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 151-158, 1998
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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