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  • Wiley-Blackwell  (17)
  • 1995-1999  (12)
  • 1980-1984  (5)
  • 1955-1959
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  • 1
    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: The individual absorption spectra of various ionic and tautomeric species of some derivatives of nucleic-acid components have been determined by computer handling of the summary spectra of these compounds measured at different pH values. These individual spectra have been decomposed into separate bands represented by log-normal curves and corresponding to different electronic transitions. Using the parameter system calculated earlier for the molecules of the vitamin B6 family, the calculation of the electronic spectra and electronic structure of various ionic and tautomeric species of the molecules studied have been carried out in the π-electron approximation. These properties have also been calculated by the all-valence electronic method CNDOS. The calculated results correlate well with both approximations and with our experimental spectral data. The localization of the molecular electronic excitation studied on the transition to the S1 and T1 states is considered in connection with the reactivity in these states.
    Additional Material: 2 Ill.
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  • 2
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Chemie in unserer Zeit 31 (1997), S. 154-154 
    ISSN: 0009-2851
    Keywords: Chemistry ; Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Chemie in unserer Zeit 31 (1997), S. 110-120 
    ISSN: 0009-2851
    Keywords: Chemistry ; Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The Electron Localization Function (ELF) describes chemical bonding through localized pairs of electrons and gives a quantum mechanical basis to the representation of the chemical bond as a line. Computer graphics produce illustrative and intuitive pictures of the shell structure of atoms, ionic, covalent, and coordinative bonds, or multiple bonds and lone pairs of electrons. Resonance formulas, delocalized bonds, and the space occupied by electron pairs can be visualized in the same manner.
    Notes: Die ELF ist ein Maß für die Abstoßung der Elektronepaare (Pauli-Abstoßung) und kann aus quantenmechen Rechnungen erhalten werden. Mit Hilf dieser Funktion kann man den Raum in Bereiche unterteilen, die man den Elektronenpaaren zuordnet (Elektronenpaarbereiche).
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 69 (1998), S. 581-590 
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Adding a nonlocal operator to the true Hamiltonian is used to define an adiabatic coupling between a noninteracting (e.g., Kohn-Sham) reference system and the real one. By using the Hellmann-Feynman theorem, it is shown that when the operator added is shifting upward the virtual (noninteracting) levels the correlation energy is related to the number of electrons displaced into the virtual levels. To construct approximations, calculations were performed for the uniform electron gas. The expectation that atomic systems would behave locally like a uniform electron gas with the unoccupied levels shifted up by a constant close to the atomic excitation energies is not confirmed by exploratory calculations on atoms. Some perturbation theory expressions are also given and suggest an approach to self-interaction free-correlation energy functionals.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 581-590, 1998
    Additional Material: 4 Ill.
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  • 5
    Electronic Resource
    Electronic Resource
    New York, N.Y. : Wiley-Blackwell
    Journal of Cellular Biochemistry 18 (1982), S. 351-362 
    ISSN: 0730-2312
    Keywords: monoclonal antibodies ; erythroid differentiation ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Chemistry and Pharmacology , Medicine
    Notes: Chicken erythroblasts can be transformed by the avian retrovirus, avian erythroblastosis virus (AEV). Earlier studies have shown that the mechanism of transformation appears to involve a “block” in differentiation, in that when erythroblasts are transformed by a temperature-sensitive mutant of ts34 AEV and incubated at the nonpermissive temperature, the cells start to differentiate and produce hemoglobin. We have decided to use this system to isolate pure populations of chicken erythroblasts and raise monoclonal antibodies against their cell surface proteins. Three monoclonal antibodies were isolated and tested for their ability to bind to various hematopoietic cell types; two were shown to be erythroid-specific, whereas the other antibody bound to proliferating cells but not to erythrocytes or granulocytes. Of the erythroid-specific antibodies, one precipitated a 94,000 molecular weight protein, whereas the other precipitated a 11,000 molecular weight protein that was tentatively identified as hemoglobin. The use of this system and approach to identify and evaluate changes that occur during the differentiation is discussed.
    Additional Material: 5 Ill.
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  • 6
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    Journal of Biomedical Materials Research 18 (1984), S. 617-629 
    ISSN: 0021-9304
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Medicine , Technology
    Notes: Uniform agarose - polymercaptal microsphere beads (APMMB) of 1.0-mm diameter were prepared by encapsulating thousands of polymercaptal microspheres of 0.8-μm average diameter within an agarose matrix. Those beads show a high avidity and affinity for mercury and readily remove mercury compounds bound to serum proteins. In vivo detoxification trials in dosed rabbits and dogs showed the effectiveness of the APMMB for removal of mercury compounds by hemoperfusion. The rate for mercury removal is enhanced by addition of cysteine. The biocompatibility of the APMMB, measured by the depletion of the formed elements and various soluble components of the blood, is also demonstrated.
    Additional Material: 6 Ill.
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  • 7
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Zeitschrift für die chemische Industrie 109 (1997), S. 2168-2170 
    ISSN: 0044-8249
    Keywords: Ab-initio-Rechnungen ; Elektronenlokalisierung ; Elektronenstruktur ; Hypervalente Verbindungen ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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  • 8
    ISSN: 0044-8249
    Keywords: Bindungstheorien ; Elektronenlokalisierungsfunktion ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Die Gesichtspunkte, unter denen die Frage nach der chemischen Bindung gestellt wird, hängen davon ab, welche Verbindungsklassen oder welche chemisch-physikalischen Aspekte behandelt werden sollen, d.h. man wählt jeweils die zum Forschungs- und Anwendungshintergrund passenden Beschreibungsschemata für die chemische Bindung aus. So existieren bedeutende Unterschiede im Verständnis dessen, was chemische Bindung ist. Dieser Umstand führt zu Trennungen, die vielleicht aus praktischen Gründen verständlich, aber im Sinne einer echten Interdisziplinarität sehr hinderlich sind. Dabei bieten gerade die Konzepte der chemischen Bindung eine ungeheuer tragfähige Basis, um nicht nur innerhalb der Chemie, sondern auch zu allen benachbarten Wissenschaften Brücken zu schlagen. Der allgemeine Wunsch nach interdisziplinärer Zusammenarbeit und die zweifellos gewachsene Notwendigkeit hierfür erfordern eine pflegliche Behandlung dieser Konzepte und, wenn möglich, eine Straffung und Vereinheitlichung, die möglichst vielen akzeptabel erscheint und hilfreich wird. Wir glauben, daß die Elektronenlokalisierungsfunktion (ELF) in der Ära einer lawinenartigen Computer- und Informatikentwicklung eine neue Beschreibung der chemischen Bindung für nahezu alle Stoffklassen ermöglicht und durch ihre Bildsprache entscheidend zu einer erweiterten Interdisziplinarität beitragen sollte.
    Additional Material: 16 Ill.
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  • 9
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Acta Polymerica 31 (1980), S. 641-645 
    ISSN: 0323-7648
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Description / Table of Contents: The rupture of macromolecules subjected to mechanical stress, which contain foreign atoms in the chain, was investigated. The potential barrier for the rupture of the chain is calculated, considering stress, temperature and mass defect. The occurence of local vibrations and resonance levels in the vibrational spectrum may be combined with remarkable changes in the activation energy for the rupture of bonds.
    Notes: Das Reißen mechanisch beanspruchter Makromoleküle, die in der Kette Fremdatome enthalten, wird untersucht. Die Potentialbarriere für den Bruch der Polymerkette wird in Abhängigkeit von der Spannung, der Temperatur und dem Massendefekt berechnet. Dabei zeigt sich, daß das Auftreten von lokalen Schwingungen und Resonanzniveaus im Schwingungsspektrum zu einer merklichen Änderung der Aktivierungsenergie für den Bruch der Bindungen führen kann.
    Additional Material: 2 Ill.
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  • 10
    ISSN: 0323-7648
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Description / Table of Contents: Based on a dynamical lifetime concept a method for calculating the force and energy parameters of degradation of stressed polymer chains was developed. By this approach the failure is considered to be caused by vibration instabilities, the frequency of self-consistent phonons aquiring complex values at a critical stress. By various approximations the anharmonic effects are stepwise taken into account with respect to interatomic interactions as well as thermal atomic vibrations. The separation of anharmonic effects into force and temperature effects is suggested to be correct in quasiharmonic approximation only. The consideration of phonon damping results, without changing the qualitative features of the formation of instabilities, in decreasing critical stress and activation energy of chain degradation as compared with the pseudoharmonic approximation in which the degradation process of phonon excitation is not considered. The phonon damping, fluctuation volume of elementar failure and stress concentration coefficient are calculated. Satisfying agreement with the experimental results was achieved.
    Notes: Auf der Grundlage von dynamischen Betrachtungen zur Beständigkeit wurde eine Methode zur Berechnung der Kraft- und Energieparameter des Zerfalls von gespannten Polymerketten vorgeschlagen. Bedingung für den Bruch ist bei dieser Herangehensweise die Entstehung einer Schwingungsinstailität, wobei die Frequenz der „self-consistent“- Phononen bei einer kritischen Spannung komplex wird. In verschiedenen Näherungen werden schrittweise die anharmonischen Effekte berücksichtigt, sowohl in bezug auf die interatomaren Wechselwirkungskräfte als auch in bezug auf die thermischen Atomschwingungen. Es wird festgestellt, daß die Unterteilung der Anharmonie in eine Kraft-und eine Temperaturanharmonie nur in quasiharmonischer Näherung richtig ist. Die Berücksichtigung der Phononendämpfung führt, ohne das qualitative Bild der Entstehung einer Instabilität zu ändern, zu einer Verringerung der kritischen Spannung und der Aktivierungsenergie für den Zerfall der Polymerkette im Vergleich zu der die Zerfallsprozesse der Phononenanregungen nicht berücksichtigenden pseudoharmonischen Näherung. Die Phononendämpfung, das Fluktuationsvolumen des elementaren Bruchaktes und der Spannungskonzentrationskoeffizient werden berechnet. Der Vergleich mit experimentellen Resultaten ergibt eine gute Übereinstimmung.
    Additional Material: 4 Tab.
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