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  • Articles  (8,042)
  • Articles: DFG German National Licenses  (8,042)
  • Computational Chemistry and Molecular Modeling  (8,042)
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  • Articles  (8,042)
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  • Articles: DFG German National Licenses  (8,042)
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  • 11
    Electronic Resource
    Electronic Resource
    Optimized triple-zeta Gaussian basis sets for use with relativistic effective potentials (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 817-833 
    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: Contracted split valence 311 Gaussian basis sets optimized for the averaged relativistic effective potentials (AREP) of Christiansen et al. are developed for the main-group elements B—Ne, Al—Ar, and Ga—Kr. These triple-zeta basis sets are intended for use in valence-only molecular calculations with inclusion of correlation. The performance of the optimized basis functions is first analyzed in HF atomic calculations and compared with HF-limit results. Molecular calculations at the HF, MP2, and CISD levels of theory are performed for some selected diatomics, using these potentials and the optimized sets supplemented by one standard d-type polarization function. Results are reported for bond lenghts, harmonic vibrational frequencies, dipole moments, atomization energies, and ionization energies and compared with all-electron reference calculations and experimental data. © 1994 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560490606
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  • 12
    Electronic Resource
    Electronic Resource
    Long-range Casimir forces - theory and recent experiments on atomic systems. Series edited by F. S. Levin and D. A. Micha, Vol. 1, Finite Systems and Multiparticle Dynamics, Plenum Press, New York, London, 1993 (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 877-878 
    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.560490609
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  • 13
    Electronic Resource
    Electronic Resource
    Internal orbitally resolved charge sensitivity analysis (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 67-80 
    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 intramolecular (internal) charge sensitivity analysis (ICSA) is presented in the molecular orbital (MO) resolution, with diagonal idempotency constraints being imposed on the MO occupations, n, which can then be considered as independent electron population variables of the system for the assumed fixed shapes of MOS. The standard closed-shell (C.S.) SCF MO framework is adopted with the energy function E(n) approximated by the average energy of a configuration expression to cover fractional MO occupations. The components of the gradient of the auxiliary energy function, including the constraint terms, with respect to n, identified as negative MO internal electron potentials, vanish identically for the ground-state c.s. configuration, whereas their responses to hypothetical intramolecular charge displacements assure the system stability. An application of the ICSA to the iterative SCF procedure is suggested. Illustrative results for the water molecule are reported and general properties of molecular normal orbitals (eigenvectors of the hardness matrix) are discussed. © 1992 John Wiley & Sons, Inc.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560440106
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  • 14
    Electronic Resource
    Electronic Resource
    List of participants ISQBP symposium (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 97-111 
    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.560440203
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  • 15
    Electronic Resource
    Electronic Resource
    Announcement (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 879-881 
    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.560490610
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  • 16
    Electronic Resource
    Electronic Resource
    Masthead (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (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.560500101
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  • 17
    Electronic Resource
    Electronic Resource
    A new single-center method to compute molecular integrals of quantum chemistry in slater-type orbital basis of functions (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 21-42 
    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 present work is dedicated to the introduction of a new single-center expansion method derived from the Barnett and Coulson approach leading to reliable numerical algorithms. The basic concept lies in the use of the integral representations of the modified Bessel functions Iλ+1/2 and Kλ+1/2, rather than employing their closed analytical expressions that are known to involve large numbers that usually make the numerical calculation worthless. It is applied to two-center overlap and Coulomb integrals as well as to three-center nuclear attraction integrals useful in density functional theory. © 1994 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560500103
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  • 18
    Electronic Resource
    Electronic Resource
    Molecular cyclicity and centricity of polycyclic graphs. I. Cyclicity based on resistance distances or reciprocal distances (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 1-20 
    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: Rules for molecular cyclicity based on the global indices resulting from reciprocal distances (Harary number, H) or from resistance distances (Kirchhoff number, Kf) were tested in comparison with those elaborated earlier by means of the Wiener index, W. The Harary number and the Wiener number were found to match molecular cyclicity in an almost identical manner. The Kirchhoff number also generally follows cyclicity trends described previously. H is slightly less degenerate than is W, but Kf has practically no degeneracy in the graphs investigated here. Being much more discriminating than the Wiener number (i.e., practically nondegenerate), Kf allowed the formulation of new rules for systems formed from linearly condensed ribbons of even-membered rings with different sizes as well as for branched ribbons. The topological cyclicity patterns are thus reformulated in an extended basis, proceeding from three different graph metrics. © 1994 John Wiley & Sons, Inc.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560500102
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  • 19
    Electronic Resource
    Electronic Resource
    Population analysis of pair densities: A link between quantum chemical and classical picture of chemical structure (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 43-53 
    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 pairon population analysis based on the geminal expansion of pair densities is introduced and applied. As demonstrated by numerical data calculated for a series of simple molecules by the semiempirical MNDO method, the resulting populations provide a new simple means of visualizing the molecular structure. In addition to the reproduction of classical structural formula including the multiplicity of individual bonds, the resulting populations confirm the transferability of bond energies and also provide a simple interpretation of the concept of quantum chemical valence. © 1994 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560500104
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  • 20
    Electronic Resource
    Electronic Resource
    The orthogonal and the natural representation for symmetric groups (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 55-67 
    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 the present article, improved algorithms for evaluating the irreducible representations of the symmetric group associated with an arbitrary partition, such as the orthogonal, the natural, and the seminormal representation, are introduced and the relations among them are discussed. With the new algorithms, a representation matrix for the orthogonal or the seminormal representation is expressed as the product of three matrices, where two of them are the triangular intrinsic matrices depending on the irreducible representation of the symmetric group; the other relating to the permutation can be given explicitly. Furthermore, we give a concise description for the irreducible representations of the symmetric group and reach an interesting conclusion that the conjugation transformation matrix between the orthogonal and the natural representation is the intrinsic matrix of the symmetric group. © 1994 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560500105
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