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  • Computational Chemistry and Molecular Modeling  (1,638)
  • Wiley-Blackwell  (1,638)
  • Springer
  • 1985-1989  (1,638)
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Keywords
Publisher
  • Wiley-Blackwell  (1,638)
  • Springer
Years
Year
  • 1
    Electronic Resource
    Electronic Resource
    Warped linear analytic tetrahedral scheme for brillouin zone integrations (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 97-101 
    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 provide an alternative to the biquadratic analytic scheme BIQ published earlier. This form, AMPLIN, is similar to the older linear analytic scheme, LIN. This scheme is much faster than BIQ.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270108
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  • 2
    Electronic Resource
    Electronic Resource
    Information theoretic indices for characterization of chemical structures. By Danail Bonchev Wiley, New York, 1983 (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 103-103 
    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.560270109
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  • 3
    Electronic Resource
    Electronic Resource
    Electronic structure of the peptide linkage. II. A molecular orbital treatment of the electronic spectra of benzohydroxamic acids (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 115-133 
    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 electronic absorption spectra of some benzohydroxamic acids have been analyzed and interpreted using the results of molecular-orbital calculations. Charge density distributions, dipole moments, and the extent of delocalization of the MOS were used to interpret the observed solvent effects. Comparison between the spectra of benzohydroxamic acids and that of simple amides led to conclusions regarding the structural differences between the two classes of compounds.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270203
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  • 4
    Electronic Resource
    Electronic Resource
    Brillouin zone double integrals (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 109-113 
    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 semianalytic scheme is proposed for the evaluation of Brillouin zone (BZ) double integrals such as are met in the evaluation of Compton profiles (CPS) and the angular distribution of annihilation photons (ADAPS) obtained in single-slit positron annihilation experiments. The difficulty that arises due to the jump discontinuities in the momentum density at the generalized Fermi surfaces (FS +HMC), pF = kF + g, where kF is the electron Fermi momentum vector and g is a reciprocal lattice vector, is addressed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270202
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  • 5
    Electronic Resource
    Electronic Resource
    Sur la theorie quantique des equations de hartree-fock dependant du temps. IV. Expression matricielle du tenseur d'hyperpolarisabilité (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 167-171 
    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: Following a paper drawing up a matrix form of the time-dependent Hartree-Fock equations which allow the calculation of the nth harmonic generation, we establish the matrix form of the hyperpolarizability tensor. In case of linear polarization, we show that, if the ground-state orbitals are real, so are the perturbed ones. This involves an easy expression of the hyperpolarizability tensor.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270207
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  • 6
    Electronic Resource
    Electronic Resource
    Usage de l'algégbre de lie su(n) dans l'étude des systémes quantiques á n états. IV. Geometrie du domaine des vecteurs de cohérence (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 417-425 
    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 density operator of an n level quantum system is known to be a positive semidefinite, hermitian operator of trace one. In a previous article we have established, through su(n) algebras, a formalism where density operators are built from coherence vectors in a n2 - 1 dimension, real, Euclidean space. The last two conditions are then automatically satisfied. Being positive semidefinite means a restriction to the domain of coherence vectors. In this article we clarify this domain and obtain several equivalent tests to know if a given vector is part of it.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270406
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  • 7
    Electronic Resource
    Electronic Resource
    On the rotational invariance of the fock equations in indo methods using d functions (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 461-464 
    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 rotational invariance of the Fock equations is investigated. It is demonstrated that the inclusion of d functions requires additional hybrid integrals which do not occur in the original version of INDDO. Calculations are performed with SINDO1 on binding energies, ionization potentials, and dipole moments to show the differences between the various levels of approximation.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270410
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  • 8
    Electronic Resource
    Electronic Resource
    Masthead (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985) 
    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.560270401
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  • 9
    Electronic Resource
    Electronic Resource
    A theoretical investigation of electron correlation and relaxation in organometallic polymers (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 323-374 
    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 importance of many-body interactions beyond the mean-field approximation of the Hartree-Fock (HF) self-consistent-field crystal orbital formalism is analyzed in one-dimensional (lD) transition-metal (3d) polymers with extended organic π ligands. The correlation energies are expressed in a quasiparticle picture. They are divided into long-range contributions that are coordinated with the basis of spatially uncorrelated Bloch orbitals and into short-range correlations derived for local rearrangement processes that are described in terms of a one-electron basis which breaks the translational symmetry of the lD system. Both contributions (long-range and short-range correlations) are fragmented into elements of physical significance (hole and electron self-energies for the former interactions; relaxation, pair-relaxation and pairremoval terms for the local virtual excitations). The magnitude of these elements is analyzed as a function of the characters of the one-electron states in the HF bands, the occupation patterns at the 3d centers, the available particle and hole channels in the elementary fluctuations and the energies and shapes of the various bands. The broad spectrum of possible amplifications and compensations leading to the quasiparticle shifts in metallomacrocycles is discussed. The different mechanisms to change the dispersions and to modify the width of the ∊(k) curves are studied. It is shown that electron correlation and relaxation in transition-metal polymers can lead even to a broadening of the energy bands. This behavior is in contrast to the influence of many-body effects in simpler homogeneous materials where electron correlation is in any case accompanied by a narrowing of the dispersions (i.e., detraction of the group velocities of particles and holes). Possible modifications in the shapes of the one-particle curves and the quasiparticle bands are also considered in the text [transition from a “normal ∊(k) dispersion” to an energy band with a negative slope as a result of electron correlation]. Simplified formulas are derived that allow for a rough assessment of the various correction terms even in structurally complicated transition-metal stacks with extended organic ligands. The approximate relations are used to correct the HF band structures of complex onedimensional metallomacrocycles as well as simpler crystalline materials by means of the quasiparticle approximation.
    Additional Material: 17 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270309
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  • 10
    Electronic Resource
    Electronic Resource
    What do local energy maps tell about local error? (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 451-460 
    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 usefulness of the notion that a one-particle reduced local energy map can measure local errors in a trial wave function is investigated. Examination of the literature suggests that this notion rests on the assumption that a map of the relative error in the one-particle density behaves like the one-particle reduced local energy map. This is tested for several spinless one-dimensional one-particle systems. The assumption is discovered to be ill founded when applied to a certain contrived situation, and not to be quantitative when applied to familiar situations. The possibility remains, however, that the assumption may sometimes be useful for obtaining the correct ordering of trial wave functions with respect to the accuracy of certain types of expectation values.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270409
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