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  • Wiley-Blackwell
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  • 1
    Electronic Resource
    Electronic Resource
    Molecular dynamics of a hemoglobin crosslinking reaction (1996)
    New York : Wiley-Blackwell
    Biopolymers 39 (1996), S. 615-618 
    Details
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: No abstract.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 2
    Electronic Resource
    Electronic Resource
    Über die säurekatalysierte Aldolreaktion des Formaldehyds mit Aceton. Zur Kenntnis der Anhydro-ennea-heptose. Die Synthese der Bisanhydro-ennea-heptose (1959)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 92 (1959), S. 1072-1081 
    Details
    ISSN: 0009-2940
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Als weiteres Beispiel für die präparative Überlegenheit der säurekatalysierten Aldolreaktionen des Formaldehyds gegenüber den OH⊖-katalysierten wird über die Synthese der bisher unbekannten Bisanhydro-ennea-heptose, die das Ringsystem des 3.7-Dioxa-bicyclo-[1.3.3]-nonans enthält, berichtet.  -  Bei der Untersuchung des Verhaltens der Bisanhydro-ennea-heptose gegen Alkalien machten sich in der Abspaltbarkeit der Hydroxymethylgruppen charakteristische Unterschiede geltend, deren Erklärung in den konstitutionell-konstellativen Gegebenheiten zu suchen ist.  -  Bei dem Versuch einer Ringerweiterung an der Anhydro-ennea-heptose mit Diazomethan bildet sich eine Verbindung C9H16O5, die wahrscheinlich kein Derivat des Oxa-cycloheptanons-(4), sondern ein Derivat des Tetrahydro-γ-pyrons ist.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19590920510
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  • 3
    Electronic Resource
    Electronic Resource
    OTTO DIEL (1962)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 95 (1962), S. V 
    Details
    ISSN: 0009-2940
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19620950103
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  • 4
    Electronic Resource
    Electronic Resource
    Effective handling of a large configuration state function expansion for an MCSCF state and improved efficiency for two-electron integral transformations in MCSCF (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 789-809 
    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: Effective solutions for two difficulties which may be present in MCSCF calculation are discussed: (i) We show how the large configuration state function state expansion case may be handled simply and effectively without the introduction of extraneous projection operators or Lagrange multipliers; (ii) we present a simplified two-electron integral transformation procedure which significantly reduces the operation count (and hence computational efficiency is increased) for second order and particularly for third order MCSCF procedures. The procedures we introduce use some freedom available in the orthogonal complement Cl space and the virtual orbital space to simplify MCSCF calculations.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560230304
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  • 5
    Electronic Resource
    Electronic Resource
    Multiconfigurational Hartree-Fock response functions (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 959-971 
    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 linear, quadratic, and cubic response of a multiconfigurational Hartree-Fock state to a time independent one-electron perturbation has been derived. A comparison between the exact response functions as obtained from Rayleigh-Schrödinger perturbation theory and the multiconfigurational Hartree-Fock response functions allows a identification of matrix elements of the perturbation operator between the ground and excited states and between excited states. We discuss some ambiguities which result from such an identification.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560230319
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  • 6
    Electronic Resource
    Electronic Resource
    Second- and higher-order convergence in linear and nonlinear multiconfigurational Hartree-Fock theory (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 24 (1983), S. 25-60 
    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: We discuss how the local convergence of Newton-Raphson and fixed Hessian MCSCF iterative models may be rationalized in terms of a total order of convergence in an error vector and a corresponding error term. We demonstrate that a sequence of N Newton-Raphson iterations has a total order of convergence of 2N and that a sequence of N fixed Hessian iterations has a total order of convergence of N + 1. We derive the error terms of a Newton-Raphson and a fixed Hessian sequence of iterations. We discuss the implementation of the fixed Hessian and the Newton-Raphson approaches both when linear and nonlinear transformations of the variables are carried out. Sample calculations show that insight into the structure of the local convergence of Newton-Raphson and fixed Hessian models can be based on an order of convergence and an error term analysis.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560240104
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  • 7
    Electronic Resource
    Electronic Resource
    13-C-Chemical Shift/Charge Correlations in Unsaturated Systems as Obtained by Semiempirical MO-Methods: A Reinvestigation (1980)
    New York, NY : Wiley-Blackwell
    Helvetica Chimica Acta 63 (1980), S. 2202-2211 
    Details
    ISSN: 0018-019X
    Keywords: Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Spiesecke & Schneider relationship between charge and 13C-chemical shifts has been widely used in recent years. In the present work a set of 20 organic compounds with a total of 50 different chemical shifts has been investigated with respect to the applicability of this relation. Attempted correlation between 13C-shifts and charges indicated that the proportionality constant highly depends on the MO-method used. In order to circumvent these problems paramagnetic shifts were computed using standard techniques. The effect of including a diamagnetic shift correction is discussed.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/hlca.19800630810
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  • 8
    Electronic Resource
    Electronic Resource
    Thermal Isomerization of 7,8-Diazabicyclo[4.2.2]deca-2,4,7,9-tetraene N-oxide to Benzaldehyde OximeRearrangement of 1,2-diazene N-oxides. IV. Part III: H. Olsen and C. L. Pedersen, Acta Chem. Scand., Ser. B, in press (1982)
    New York, NY : Wiley-Blackwell
    Helvetica Chimica Acta 65 (1982), S. 1921-1926 
    Details
    ISSN: 0018-019X
    Keywords: Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Thermal transformation of 7,8-diazabicyclo[4.2.2]deca-2,4,7,9-tetraene N-oxide (3) was observed, (Z)-benzaldehyde oxime being the major product, with (E)-benzaldehyde oxime as a minor product. N-Oxide 3 was labeled with deuterium α to the oxidized N-atom. The location of the deuterium label in the thermolysis products fitted one of two reasonable mechanisms.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/hlca.19820650625
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  • 9
    Electronic Resource
    Electronic Resource
    Crystal and Molecular Structure of (±)-8,8-Dimethyl-6,7-diazabicyclo[3.3.0]octa-1,6-diene 7-oxide (1980)
    New York, NY : Wiley-Blackwell
    Helvetica Chimica Acta 63 (1980), S. 1304-1307 
    Details
    ISSN: 0018-019X
    Keywords: Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The exclusive product of thermal rearrangement of (±)-7-isopropylidene-2,3-diazabicyclo[2.2.1]hept-2-ene N-oxide (2) has been identified as the title compound (1). The compound crystallizes in the orthorhombic space group Pbca (No. 61), with a= 8.953 (2), b= 12.740 (2), c=14.446 (3) Å; Z= 8; px=1.227 g cm-3. The details of the molecular structure are not unusual, except for a long C-N distance (C(8)-N(7), 1.560 (4) Å). No significant short intermolecular contacts are observed in the crystal.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/hlca.19800630522
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  • 10
    Electronic Resource
    Electronic Resource
    Cyclopentadienylidene, XVI. Kondensationsreaktionen von Cyclohepta[c]pyrrol-6(2H)-on mit substituierten Cyclopentadienen zu neuen Pentadecaazafulvalenen (1982)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 115 (1982), S. 3756-3765 
    Details
    ISSN: 0009-2940
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Cyclopentadienylidenes, XVI. Condensation Reactions of Cyclohepta[c]pyrrol-6(2H)-one with Substituted Cyclopentadienes to Novel PentadecaazafulvalenesCondensation of the cyclopentadienes 5, 12, and 14, activated by electron-attracting substituents, with cyclohepta[c]pyrrol-6(2H)-one 6 by heating in acetic anhydride yields deeply coloured, potentially dipolar 6π-10π-systems, the cyclopentadienylidene-cyclohepta[c]pyrroles 7, 13, and 15. Their constitutions are determined by 1H NMR; typical spectroscopic data, especially characteristics of the electronic spectra, are discussed.
    Notes: Die durch elektronenziehende Substituenten aktivierten Cyclopentadiene 5, 12 und 14 lassen sich mit Cyclohepta[c]pyrrol-6(2H)-on 6 durch Erhitzen in Acetanhydrid zu den tieffarbigen, potentiell dipolaren 6π-10π-Systemen, den Cyclopentadienyliden-cyclohepta[c]pyrrolen 7, 13 und 15 kondensieren. Deren Konstitution wird durch 1H-NMR-Untersuchungen bestimmt, typische spektroskopische Daten, besonders das charakteristische Absorptionsverhalten in Elektronenspektren, werden diskutiert.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19821151208
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