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  • Articles  (92)
  • General Chemistry  (47)
  • Chemical Engineering  (39)
  • Computational Chemistry and Molecular Modeling  (6)
  • AERODYNAMICS
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  • 1965-1969  (92)
  • 1955-1959
  • 1969  (92)
  • Chemistry and Pharmacology  (92)
  • Process Engineering, Biotechnology, Nutrition Technology  (26)
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  • Articles  (92)
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  • 1965-1969  (92)
  • 1955-1959
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  • 1
    Electronic Resource
    Electronic Resource
    The symmetry of molecular polarization tensorsThis paper is an extended account of a lecture given at the Adam Mickiewicz University, Poznań and at the Nicholas Copernicus University, Toruń during a visit to Poland in March and April 1968. (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 231-243 
    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: Polarization tensors are discussed in terms of their intrinsic symmetry group which is a direct product of the point group and the subgroup of the permutation group relevant to the experiment. The study of these latter groups is simplified by use of the isomorphism with certain point groups and permutations of suffixes can be visualized by rotations and reflections of the vertices of various objects in space. The approach unites the previous treatments and provides a means of constructing the bases for the irreducible tensor components. The difficulties introduced by Laplace's equation are explained and the information obtainable from induced birefringence experiments (Kerr and Cotton-Mouton effects) discussed for various systems.
    Additional Material: 13 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030209
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  • 2
    Electronic Resource
    Electronic Resource
    The laminar boundary layer on a moving continuous flat sheet immersed in a non-Newtonian fluid (1969)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 15 (1969), S. 327-333 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The laminar boundary layers on a moving continuous flat surface in non-Newtonian fluids characterized by the power law model are investigated using exact and approximate methods. Both pseudoplastic and dilatant fluids are considered. Numerical solutions of the boundary-layer equations are obtained for values of the parameter n in the power law model ranging from 0.1 to 2.0. An integral solution of the momentum equation, which can be used to obtain values of the dimensionless shearing stress that are in good agreement with the exact values, is developed. An integral solution to the energy equation is also presented.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690150307
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  • 3
    Electronic Resource
    Electronic Resource
    The estimation of parameters for a commonly used stochastic model (1969)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 15 (1969), S. 100-105 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A region into which particles arrive in a random manner, remain a random amount of time, and then leave is considered. This model is used in penetration theories of heat and mass transfer. From observations of the number of particles present at any time, it is desired to estimate arrival and exit statistics, residence time statistics, and average rates of transfer across the region. Assuming arrival is a Poisson process, equations governing the above statistics are derived. Some problems in spectral analysis arising from the use of nondifferentiable stochastic processes are solved. Estimators for important parameters are discussed, and it is shown that generally they are biased. A derivation linking the rate of transfer across the region with the rates of transfer of particles is obtained and compared with other such results.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690150123
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  • 4
    Electronic Resource
    Electronic Resource
    Konjugierte Additionen in Fluorwasserstoff (1969)
    Weinheim : Wiley-Blackwell
    Zeitschrift für die chemische Industrie 81 (1969), S. 321-328 
    Details
    ISSN: 0044-8249
    Keywords: Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In wasserfreiem Fluorwasserstoff lassen sich an Verbindungen mit CC-Doppelbindungen in einem Schritt Fluor und ein anderer Substituent anlagern. Auf diese Weise sind u. a. α-fluorierte β-Halogen-, β-Alkyl-, β-Nitro- und β-Aminoverbindungen zugänglich, aber auch  -  teilweise durch Sekundärreaktionen  -  fluorierte Äther, Alkohole, Ester und Carbonsäuren. Durch konjugierte „Hypofluorierung“ in Gegenwart von Oxeniumionen können β-Fluoralkohole erhalten werden.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ange.19690810904
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  • 5
    Electronic Resource
    Electronic Resource
    Neuere Ergebnisse der Reaktionskinetik anionischer Polymerisationsreaktionen (1969)
    Weinheim : Wiley-Blackwell
    Zeitschrift für die chemische Industrie 81 (1969), S. 339-339 
    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.19690810928
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  • 6
    Electronic Resource
    Electronic Resource
    Conjugated Additions in Hydrogen Fluoride (1969)
    Weinheim : Wiley-Blackwell
    Angewandte Chemie International Edition in English 8 (1969), S. 349-356 
    Details
    ISSN: 0570-0833
    Keywords: Hydrogen fluoride ; Solvents ; Fluorination ; Fluorine ; Addition ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Fluorine and another substituent can be added in a single step to compounds having CC double bonds in anhydrous hydrogen fluoride. It is possible in this way to obtain e.g. α-fluorinated β-halogeno, β-alkyl, β-nitro, and β-amino compounds, and also (in some cases by secondary reactions) fluorinated ethers, alcohols, esters, and carboxylic acids, β-fluoro alcohols can be obtained by conjugated “hypofluorination” in the presence of oxenium ions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/anie.196903491
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  • 7
    Electronic Resource
    Electronic Resource
    Cluster expansion analysis for delocalized systems (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 149-167 
    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 general formulas which are convenient for cluster analysis of a configuration interaction wave function are presented. These formulas are then used for cluster analysis of the “complete” configuration interaction wave functions of the π-electronic models of benzene and butadiene obtained with a semiempirical method of the Pariser-Parr-Pople type using three different parameterizations. For butadiene the calculations are carried out with Hückel, Hartree-Fock, and Brueckner molecular orbitals. The results clearly indicate that Sinanoǧlu's statement [1, 2], concerning the relative unimportance of the linked parts of the tetraexcited state coefficients in the ci expansion, is justified for these delocalized systems.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030202
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  • 8
    Electronic Resource
    Electronic Resource
    The effect of electric field on the electronic structure of DNA. I. Calculation of the polarizability and of the permanent dipole moment for the nucleotide bases and base pairs (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 621-634 
    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: Generalizing the method of Hirschfelder, Curtiss and Bird for the calculation of the polarizability of molecules, we have calculated both the diagonal and off-diagonal polarizability tensor elements of the nucleotide bases and base pairs. In the course of calculations also the components of the permanent dipole moments have been computed for these systems.On the basis of the results obtained we have determined also the critical field strengths necessary to break off a base pair and thus to induce the unwinding of the DNA double helix. According to the data obtained, a field strength of the order 108 V/cm can induce the unwinding of DNA if its direction lies in the plane of the base pairs.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030509
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  • 9
    Electronic Resource
    Electronic Resource
    The variation method and the algebraic eigenvalue problem (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 711-722 
    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 generalized algebraic eigenvalue problem (A - λB)x = 0 arises in the use of the variation method in quantum mechanics. If, within the limitations of the computer word-length, the basis set used to expand the trial wave function is linearly dependent, the matrix B becomes singular. Three different algorithms designed to deal with this difficulty have been investigated, paying special attention to the problem of identifying which members of the basis set are effectively linearly dependent. The advantages and limitations of each method are discussed.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030515
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  • 10
    Electronic Resource
    Electronic Resource
    Molecular correlation integrals. Two center one electron integrals containing a function of interparticle distance in one center expansion approximation (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 397-415 
    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: Two-center one-electron integrals needed in certain molecular correlated wave function calculations, using one-center expansion approximation, have been studied. The form of the basic correlated function used in this study is \documentclass{article}\pagestyle{empty}\begin{document}$$ h(r_{12}) = r_{12}^n e^{ - \zeta r_{12} } $$\end{document} The parent integral is expressed in terms of an angular integral, and an auxiliary radial integral depending upon the variables r1, r2, and r12. Several analytical formulas, and a recursive formula are derived for the auxiliary integral, and other related integrals. All these formulas are given in computationally useful forms. Logical flow charts and FORTRAN programs were constructed for computing the basic integrals discussed in the paper. Numerical values of some integrals, thus obtained, are tabulated for comparisons.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030403
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