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  • Computational Chemistry and Molecular Modeling  (156)
  • Molecular Cell Biology  (103)
  • Wiley-Blackwell  (259)
  • Periodicals Archive Online (PAO)
  • Springer
  • Springer Nature
  • 1975-1979  (259)
  • 1978  (259)
Collection
Keywords
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  • Wiley-Blackwell  (259)
  • Periodicals Archive Online (PAO)
  • Springer
  • Springer Nature
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  • 1975-1979  (259)
Year
  • 1
    Electronic Resource
    Electronic Resource
    A simplified model for the predissociation of diatomic molecules (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 13 (1978), S. 391-410 
    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 model consisting of a harmonic oscillator well and a repulsive inverse square potential, coupled by a delta function, is solved. We find the S-function for this case and study its poles as a function of the coupling strength. These poles show how the harmonic levels shift and broaden as the two potential curves couple and predissociation occurs. A “new state” is found when the energy threshold is just below the first excited state of the harmonic oscillator.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560130311
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  • 2
    Electronic Resource
    Electronic Resource
    Optimum scaling in a Monte Carlo method for quantum chemistry (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 13 (1978), S. 455-456 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560130315
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  • 3
    Electronic Resource
    Electronic Resource
    Thermodynamics of the DNA helix-coil transition (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 13 (1978), S. 499-507 
    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 thermodynamics of the DNA helix-coil transition is studied, starting from the thermodynamical potential difference between the states helix and coil; this potential difference is understood as the difference in free energies. With only three parameters obtained from experimental data different quantities of the T2 phage DNA molecule are calculated. It is observed that the phase transition is of second order.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560130405
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  • 4
    Electronic Resource
    Electronic Resource
    Applications of MO theory in organic chemistry (Progress in Theoretical Organic Chemistry, Vol. 2). I. G. Csizmadia, Ed. Elsevier Scientific Publishing Company, Amsterdam and New York, 1976. Price: $69.50, 626 pp. (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 13 (1978), S. 563-563 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560130410
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  • 5
    Electronic Resource
    Electronic Resource
    Masthead (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 13 (1978) 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560130501
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  • 6
    Electronic Resource
    Electronic Resource
    An efficient procedure to evaluate long-range coulombic interactions within the framework of the LCAO-CO method for infinite polymers (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 13 (1978), S. 605-617 
    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 very efficient and exact method for calculating the long-range effects in polymers is reported. The method is based on the multipole expansion within the Fock operator, and exact summation up to infinity is carried out. Only a small number of one-electron integrals have to be considered, while in the traditional approach one has to compute a large number of two-electron integrals. Results on LiH model polymer have been obtained with a remarkable accuracy within a negligible computing time.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560130505
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  • 7
    Electronic Resource
    Electronic Resource
    On the approximation of potential-energy functions for two-center systems (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 13 (1978), S. 641-677 
    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: Let E(R) be a potential-energy function for a neutral or ionic diatom in the Born-Oppenheimer approximation. Then the approximation of E(R) for 0 〈 R 〈 ∞ starting from finite and typically small sets of given information is considered. The approach is based on the fact that the scaled potential curves F(R) = R2E(R) derive from an eigenvalue problem which depends linearly on R. The nature of the curves F(R) is examined in detail. The results include the discovery of various approximants, some of which display rigorous bounding properties and others, closely related, whose behavior with respect to the approximated function appears to be predictable.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560130509
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  • 8
    Electronic Resource
    Electronic Resource
    Approximate exchange perturbation study of intermolecular interactions in molecular complexes (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 13 (1978), S. 679-692 
    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: In an attempt to rationalize and improve an approximate exchange perturbation scheme related to the model of Murrell et al., more accurate approximations are introduced eliminating the use of empirical parameters. The total interaction energy has been evaluated as the sum of additive electrostatic, exchange, charge transfer, and dispersion contributions. It is proven that the assumption of intramolecular ZDO approximation is equivalent to the use of the Mulliken formula for intermolecular intergrals in the region of small overlap. It is also shown that the use of exact two-center resonance integrals and atomic multipole expansion leads to a substantial improvement of results. The method has been applied to calculation of interaction energies of some model hydrogen-bonded complexes of water, hydrogen fluoride, adenine, thymine, guanine, and cytosine using approximate all-valence wave functions.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560130510
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  • 9
    Electronic Resource
    Electronic Resource
    Density matrix methods in orbital optimization for MCSCF calculations (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 13 (1978), S. 769-775 
    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 problem considered is that of selecting the finite orbital basis which will minimize the energy in a given size CI calculation. (1) A one-body operator is defined which has as eigenfunctions the desired optimal basis. The operator is defined in terms of the basis which leads to a self-consistency problem of Hartree-Fock type. (2) A method of successive orbital rotations is defined which is shown to have desirable convergence properties.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560130608
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  • 10
    Electronic Resource
    Electronic Resource
    Announcement (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 13 (1978), S. 160-160 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560130115
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