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  • Articles  (8,042)
  • Computational Chemistry and Molecular Modeling  (8,042)
  • Wiley-Blackwell  (8,042)
  • Blackwell Publishing Ltd
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  • Articles  (8,042)
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  • Wiley-Blackwell  (8,042)
  • Blackwell Publishing Ltd
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  • 1
    Electronic Resource
    Electronic Resource
    Nonlinear optical properties of conjugated polymers from ab initio finite oligomer calculations (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 43 (1992), S. 147-158 
    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 review of our own work on ab initio calculation of nonlinear optical properties by the finite oligomer method is presented. Various computational considerations such as geometry determination and choice of basis set are discussed as well as extrapolation to the long-chain limit. For cases where the extrapolation is problematic, two potential solutions are suggested. We also analyze several important areas ripe for investigation including the frequency-dependence, the effect of vibrational distortion, and the role of electron correlation.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560430113
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  • 2
    Electronic Resource
    Electronic Resource
    Ab initio MO calculations on the stability of the CF4+, PF5+, SF6+, and MoF6+ ions with the F1s core hole (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 43 (1992), S. 573-578 
    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: For the CF4+, PF5+, SF6+, and MoF6+ ions appearing after the F1s photoionization, the possibility of dissociation has been shown by the ab initio MO LCAO method within the Z + 1 core equivalent model. According to the calculations, the decay channel AFn+ → AFn-1+ + F(1s12p6) is energetically open for the ions. So the interpretation of the gas-phase emission FKα spectra, in which the bands are assigned to the discrete transition energies, can be unacceptable for these ions. The conditions and signs of such failure are discussed.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560430409
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  • 3
    Electronic Resource
    Electronic Resource
    Electron correlations and transport effective mass in narrow-band systems and the Hubbard model (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 727-738 
    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 Hubbard model is rederived from a tight-binding band calculation, showing that, as long as parameters are properly chosen, the model is justified for calculating electronic properties of narrow-band systems. The treatment is extended by including correlations and it was found that bound solutions called dimers exist. The concept of dimers is found to be very powerful for understanding the unusual properties of heavy fermion systems. However, a Mott-Hubbard-like model may be required to calculate properties of high Tc cuprates. © 1994 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560490514
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  • 4
    Electronic Resource
    Electronic Resource
    Addendum (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 771-771 
    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.560490516
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  • 5
    Electronic Resource
    Electronic Resource
    Masthead (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994) 
    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.560490601
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  • 6
    Electronic Resource
    Electronic Resource
    Ab initio study of the low-lying electronic states of the CH2NO2 radical (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 781-788 
    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: Ab initio electronic structures calculations are reported for the four low-lying electronic states X 2B1, 2B2, 2A2, and 2A1 of the CH2NO2 radical. The geometric parameters for the ground-state X 2B1 are predicted by MRSDCI calculations with a double zeta plus polarization basis set. The vertical excitations energies for these electronic states are determined using MRSDCI/DZ+P calculations at the ground-state equilibrium geometry and in agreement with the recent experimental data obtained via PES of the CH2NO2- anion. The oscillator strenghts and the radiative lifetimes for these electronic states and the spin properties for the ground state are calculated based on the MRSDCI wave functions, predicting results in good agreement with available experimental data. © 1994 John Wiley & Sons, Inc.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560490603
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  • 7
    Electronic Resource
    Electronic Resource
    Feynman path integral representation for many-fermion interacting systems (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 789-804 
    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 many-fermion interacting system is investigated within the scenario of the Feynman path integral representation of quantum mechanics. Short-time propagator algorithms and a basis set, closely related to the coherent states, are used to obtain the many-body analytic propagator. A second-quantized Hamiltonian involving a restricted set of two-body interactions and the whole set of Coulomb interactions are separately and shown to lead to an exact and an approximate propagator, respectively. In the latter case, use of a grand canonical ensemble allows the grand partition function and the density operator matrix to be readily obtained. No further approximations are required in the calculation of the trace of the evolution operator involved in the evaluation of statistical expectation values. © 1994 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560490604
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  • 8
    Electronic Resource
    Electronic Resource
    A “canonical functions” approach to the eigenvalues of a system of two coupled Schrödinger equation (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 773-780 
    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 of the determination of eigenvalues for two coupled Schrödinger equations is considered. A new method to solve this problem is presented. This method replaces the use of the wave functions (with unknown initial values) by eight canonical functions αij and βij (i = 1,2; j = 1,2) having well-defined initial values at an arbitrary “origin” r0. These functions are collected in four couples; each one is the solution of the given coupled equations. For a given E, an “eigenvalue functions” D(E) is defined by an analytical expression depending on αij (r) and βij (r) at r = 0 and r = ∞ only. The successive eigenvalues En of the given system are precisely the successive intersection of the graph D(E) with the E-axis. The present method eliminates the conventional use of wave function initial values as well as the conventional problem of the prior guess of the limit points; it determines these points automatically. It eliminates also the use of trial values for E and the need of iterations for its correction. The numerical application of a standard example used by Friedman and co-workers (1990) shows that the eigenvlues computed by the present method are highly accurate for low and high levels; the average relative discrepancy between computed and exact levels is about 3.4 × 10 -15 (this discrepancy never exceeds 1.6 × 10 -14), which is almost the precision of the computer. © 1994 John Wiley & Sons, Inc.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560490602
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  • 9
    Electronic Resource
    Electronic Resource
    Equilibrium geometry and electronic structure of benzylidene, arylethylidene, and heterocyclic arylidene malononitriles (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 805-816 
    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 equilibrium geometry of some benzylidene, arylethylidene, and heterocyclic arylidene malononitriles has been calculated within the framework of the MNDO-MO formalism. Various structural factors are analyzed and discussed in terms of localized and delocalized MOS and π-interaction between methylene malononitrile (MMN) and aryl moieties. The possibility of charge transfer (CT) from aryl to MMN moieties has been examined. The presence of a heterocyclic ring introduces a small perturbation into the MMN nuclear frame. p-Substituents have a pronounced effect on the magnitude and direction of the dipole moment. The variation of ionization potentials and bond order with the Hammet σ p are examined and a straight-line relationship is obtained. The correlation between physiological activity and quantum mechanical properties is analyzed in terms of heat of formation, ionization potential, dipole moment, and charge density on the aryl ring. © 1994 John Wiley & Sons, Inc.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560490605
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  • 10
    Electronic Resource
    Electronic Resource
    Brueckner coupled cluster response functions (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 835-848 
    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 derivation of the linear response function for the Brueckner coupled cluster method is presented that enables the calculation of second-order molecular properties such as frequency-dependent polarizabilities. By using the Brueckner orbital variant of coupled cluster theory, the spurious pole structure inherent in the standard coupled cluster approach with orbital relaxation is avoided. © 1994 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560490607
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