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  • 1
    Electronic Resource
    Electronic Resource
    The Hugoniot and shock sensitivity of a plastic-bonded TATB explosive PBX 9502 (1988)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 63 (1988), S. 4881-4888 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The plane shock response of PBX 9502 was measured from 0.5 to 25 GPa. The explosive is 95-wt. % triamino-trinitrobenzene powder coated with Kel-F 800 plastic; porosity was 2.6%. Shock initiation sensitivity, the Hugoniot, and dynamic yield behavior were studied. Experiments done were explosively driven wedge tests and particle velocity history measurements using electromagnetic gauges at a light-gas gun. A new analysis of the wedge test was implemented. Based on wedge test results, an approximation for the particle velocity at the shock front is constructed, which is used in functional composition with the Hugoniot to calculate the shock path of each experiment. Optimization on the parameters of the approximation and the Hugoniot simultaneously ensures agreement of the Hugoniot with the overall kinematics of the shock growth as well as the particle velocity/shock velocity data. The individual shock paths are used to examine the single-curve buildup assumption; the assumption is not valid for PBX 9502. A ramping elastic precursor of 0.073 GPa strength was observed. The yield and weak shock behavior are interpreted in terms of porosity, crystalline anisotropy, and residual strain in the pressed, plastic-bonded explosive.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.340428
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  • 2
    Electronic Resource
    Electronic Resource
    The band gap of alternant 1D π-electron systems (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 51 (1994), S. 173-180 
    Details
    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: Within the framework of the AMO-EHF approximation for the Hubbard model, it is shown that the band gap ΔE of an arbitrary regular alternant 1D π-system (polymer), having a singlet ground state, is different from zero, i.e., the ground state is a dielectric one. At least one of the three components of the energy gap - the topological, Δtop; the geometrical, Δgeom; or the correlation, Δcorr (combined via the equation ΔE = {Δcorr2 + (Δtop + Δgeom))2}1/2 - is different from zero. Numerical results for several 1D alternant polymers with conjugated π-systems are given. © 1994 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560510307
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  • 3
    Electronic Resource
    Electronic Resource
    Computations on Heisenberg Spin ModelsSupported by the National Science Foundation, Washington, D.C. and the Robert A. Welch Foundation, Houston, Texas (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 647-665 
    Details
    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: A computational approach for general Heisenberg spin Hamiltonians for a finite number of interacting doublet species is described. Maximum use of permutation and point group symmetry is incorporated in factorizing the secular equation. Associated problems in the computation of symmetric group characters, related frequencies, and selection of linearly independent kets from a large linearly dependent set are also solved.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070403
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  • 4
    Electronic Resource
    Electronic Resource
    Generation of carbon-cage polyhedra (1991)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 12 (1991), S. 1252-1259 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The problem of the generation of polyhedra with degree-3 vertices, and faces each of which is pentagonal or hexagonal, is addressed in order to characterize carbon in order to characterize clusters of ca. 30 or more atoms. Following Eulerian type arguments such polyhedra are subcategorized in terms of numbers of different types of local structures. An algorithm to generate such polyhedra is developed, and its computer implementation is described. Results for smaller than 80-vertex cages of subcategories anticipated to be more chemically relevant are reported. The singular position of the truncated-icosahedron (buckminsterfullerene) structure is noted.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540121013
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  • 5
    Electronic Resource
    Electronic Resource
    Sixty-atom carbon cages (1991)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 12 (1991), S. 1265-1269 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The enumeration of all 60-atom carbon cages associated to trivalent polyhedra with five-and six-sided faces is addressed. This isomer problem is computationally solved to give 1790 cages, with a further resolution into subclasses of cages with differing numbers p of abutting pairs of pentagonal faces. The individual cages are generated, and then there are computed various graph-theoretic invariants, including Hückel MO energies, HOMO-LUMO gaps, Kekulé structure counts, and conjugated-circuit counts. Associated properties as a function of p are reported and found to be in concert with earlier qualitative arguments. It is found that the most stable of these cages is the unqiue p = 0 Buckminsterfullerene structure.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540121015
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  • 6
    Electronic Resource
    Electronic Resource
    Untersuchungen zur Reinigung von Oxydextran (Dialdehyddextran) unter besonderer Berücksichtigung der Rückgewinnung des Natriumjodats (1969)
    New York, NY : Wiley-Blackwell
    Journal für Praktische Chemie/Chemiker-Zeitung 311 (1969), S. 141-146 
    Details
    ISSN: 0021-8383
    Keywords: Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Es wurde gezeigt, daß eine Reinigung des bei der Perjodatoxydation des Dextrans gebildeten Oxydextrans vom Jodat in einfacher Weise mittels Ionenaustauschern auch im präparativen Maßstab erfolgen kann. An Stelle des in der Literatur für analytische Arbeiten zur Abtrennung von Perjodat beschriebenen Austauschers Amberlite IRA - 400 (Acetatform) konnten mit Erfolg Austauscher der DDR-Produktion eingesetzt werden (Wofatit SBW und Wofatit L 150 des VEB Farbenfabrik Wolfen). Wofatit L 150 ist wegen seiner höheren Kapazität und seines universelleren Anwendungsbereiches (pH 1 - 14) dem Wofatit SBW vorzuziehen. Die Abtrennung des Oxydextrans vom Jodat gelingt quantitativ bei einer Rückgewinnung des Jodats von 99,0 ± 0,7%. Ist in der zu reinigenden Oxydextranlösung neben Jodat noch Natriumsulfat in größeren Mengen vorhanden, wie es für die Regeneration des Jodats zu Perjodat durch anodische Oxydation erforderlich ist, muß zweistufig adsorbiert/eluiert werden.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/prac.19693110120
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  • 7
    Electronic Resource
    Electronic Resource
    Symmetric-group algebraic variational solutions for Heisenberg models at finite temperature (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 43-52 
    Details
    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 Heisenberg spin Hamiltonian for a collection of N spin-1/2 sites is viewed, as favored by Professor Matsen, to be an element of the group algebra of the symmetric group SN. Several computationally tractable, variational group-algebraic approximations for the finite-temperature density matrix are made so as to minimize the Gibb's free-energy functional. Relations to previous quite differently motivated approximations are identified, though improvements are noted with the present approach.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560410107
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  • 8
    Electronic Resource
    Electronic Resource
    Trennung inversionsisomerer Diaziridine. Langsame Inversion am dreibindigen Stickstoffatom (1969)
    Weinheim : Wiley-Blackwell
    Zeitschrift für die chemische Industrie 81 (1969), S. 224-224 
    Details
    ISSN: 0044-8249
    Keywords: Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ange.19690810606
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  • 9
    Electronic Resource
    Electronic Resource
    Separation of Invertomers (Diastereoisomers) of Diaziridines. Slow Inversion at Tervalent Nitrogen AtomsPart II of Proton-Resonance Studies of the Inversion at Tervalent Nitrogen Atoms. - Part I: [2]. (1969)
    Weinheim : Wiley-Blackwell
    Angewandte Chemie International Edition in English 8 (1969), S. 212-213 
    Details
    ISSN: 0570-0833
    Keywords: Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/anie.196902121
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