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  • Computational Chemistry and Molecular Modeling  (1)
  • Epixenosomes  (1)
  • Restricted open shell Hartree-Fock  (1)
  • 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 60 (1996), S. 225-233 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The goal of obtaining accurate potential energy surfaces for the study of intermolecular forces is of fundamental importance. In this article, we propose a new method to generate a set of virtual orbitals optimized in such a way to give very compact valence bond (VB) wave functions with the same accuracy of very large VB calculations. These optimized virtual orbitals, completely free from BSSE, are developed in the framework of spin coupled theory. Test calculations on the He ··· LiH system are presented together with a comparison with previous studies. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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