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  • Atomic, Molecular and Optical Physics  (17)
  • Wiley-Blackwell  (17)
  • 1990-1994
  • 1980-1984  (17)
  • 1965-1969
  • 1955-1959
  • 1984  (17)
  • 1
    Electronic Resource
    Electronic Resource
    A model for the origin of biological information (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 73-86 
    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
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560260710
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  • 2
    Electronic Resource
    Electronic Resource
    The Leu5 gramicidin a analog: Molecular mechanics calculations and analysis of single channel steps related to multiplicity of conducting states (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 315-326 
    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: Single-channel studies have shown that there exist a multiplicity of conducting states in Gramicidin A (GA). In an earlier work presented at this symposium, it was proposed that such a multiplicity may be expected from different long-lived side-chain distributions available for the channel molecule. In order to test this hypothesis, Leu5-Gramicidin A was synthesized and the effect of replacing the L · Ala5 residue by L · Leu5 was analyzed. First, molecular mechanics calculations on Leu5-Gramicidin A are presented. Then the single-channel conductance sweeps obtained for Leu5-GA are automatically analyzed in the computer using specifically developed algorithms. The results show a dramatic decrease in the multiplicity of states due to the Leu5 substitution. This experimental result is discussed in the light of structural concepts emerging from molecular mechanics calculations.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560260733
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  • 3
    Electronic Resource
    Electronic Resource
    Unitary group approach to the many-electron problem. I. Matrix element evaluation and shift operators (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 25 (1984), S. 553-601 
    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: This is the first paper in a series of three directed toward the evaluation of spin-dependent Hamiltonians directly in the spin-orbit basis. In this paper we present a new and complete derivation of the matrix elements of the U(n) generators in the electronic Gel'fand basis. The approach employed differs from previous treatments in that the matrix elements of nonelementary generators are obtained directly. A general matrix element formula is derived which explicitly demonstrates the segment level formalism obtained previously by Shavitt using different methods. A simple relationship between the matrix elements of raising and lowering generators is determined which indicates that in CI calculations, only the matrix elements of raising generators need be calculated. Some results on the matrix elements of products of two generators are also presented.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560250311
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  • 4
    Electronic Resource
    Electronic Resource
    Unitary group approach to the many-electron problem. II. Adjoint tensor operators for U(n) (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 25 (1984), S. 603-633 
    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 this paper we present a derivation of the U(n) adjoint coupling coefficients for the representations appropriate to many-electron systems. Since the states of a many-fermion system are to comprise the totally antisymmetric Nth rank tensor representation of U(2n), the work of this paper enables the matrix elements of the U(2n) generators to be evaluated directly in the U(n) × U(2) (i.e., spin orbit) basis using their transformation properties as adjoint tensor operators. A connection between the adjoint coupling coefficients, as derived in this paper, and the matrix elements of certain (spin independent) two-body operators is also presented. This indicates that in CI calculations, one may obtain the matrix elements of spin-dependent operators from the known matrix elements of certain spin-independent two-body operators. In particular this implies a segment-level formula for the matrix elements of the U(2n) generators in the spin-orbit basis.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560250312
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  • 5
    Electronic Resource
    Electronic Resource
    Unitary group approach to the many-electron problem. III. Matrix elements of spin-dependent Hamiltonians (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 25 (1984), S. 1089-1109 
    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: This is the final paper in a series of three directed toward the evaluation of spin-dependent Hamiltonians. In this paper we derive the reduced matrix elements of the U(2n) generators in a basis symmetry adapted to the subgroup U(n) × U(2) (i.e., spin-orbit basis), for the representations appropriate to many-electron systems. This enables a direct evaluation of the matrix elements of spin-dependent Hamiltonians in the spin-orbit basis. An alternative (indirect) method, which employs the use of U(2n) ↓ U(n) × U(2) subduction coefficients, is also discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560250613
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  • 6
    Electronic Resource
    Electronic Resource
    Unitary group approach to crystal field theory: Projection operator approach (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 25 (1984), S. 1111-1121 
    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 treatment for a strong crystal field of cubic symmetry is given using the unitary group approach. Projection operator techniques are utilized to achieve results equivalent to those given recently by Wen Zhenyi.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560250614
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  • 7
    Electronic Resource
    Electronic Resource
    A spin-dependent unitary group approach to many-electron systems (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 441-455 
    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 this article we derive a segment-level formula for the matrix elements of the U(2n) generators in a basis symmetry adapted to the subgroup U(n) × U(2) (i.e., spin-orbit basis), for the representations appropriate to many-electron systems. This enables the direct evaluation of the matrix elements of spin-dependent Hamiltonians.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560260403
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  • 8
    Electronic Resource
    Electronic Resource
    Why is there a molecular relativistic effect? (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 489-495 
    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 almost exclusive association of the molecular geometry dependence of the relativistic correction with the valence orbital contribution to the mass-velocity and Darwin terms is investigated using SCF and MCSCF wavefunctions. The requirement of orthogonality of the valence orbitals to the core orbitals is confirmed to be the mechanism responsible for the increase in (the absolute value of) relativistic energy upon decrease of the internuclear distance. Certain “fingerprint”-type features of the valence relativistic correction, revealing the identity of the particular core orbital giving rise to it, are identified.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560260407
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  • 9
    Electronic Resource
    Electronic Resource
    Monte Carlo determination of the internal energies of hydration for the Ala dipeptide in the C7, C5, αR, and PII conformations (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 301-308 
    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 internal energies of hydration of the Ala dipeptide in the C7, C5, αR, and PII conformations were computed with the Monte Carlo method. The results indicate that both the αR and PII conformations are preferentially stabilized by hydration in general accord with the results of recent experiments described by Madison and Kopple. The major contributing factor for the stability of internal energy of hydration for these conformations can be traced to the hydration of the carbonyl group.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560260731
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  • 10
    Electronic Resource
    Electronic Resource
    Local density studies on transition-metal clusters, surfaces, and the oxide defect state (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 183-193 
    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: Aspects of recent local density (LD) studies on transition-metal clusters, surface complexes, and oxide defect structures are presented. The evolution of the LD theory as a reliable means of predicting spectroscopic and structural properties of transition-metal systems is explored. As specific examples we consider the magnetic impurity problem, the chemisorption of simple molecules, and the effect of oxide vacancies on x-ray absorption cross sections.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560260821
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