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  • 1
    Electronic Resource
    Electronic Resource
    Comment on: Exact perturbation treatment of the basis set superposition correction (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 5257-5258 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: It is shown that Sadlej's recent proposition1 for an "exact'' exclusion of the basis set superposition (BSS) error is erroneous, because it leads to meaningless results for the interaction of a large and small molecule. After a very brief summary of our recent method for solving the BSS problem, a reply is also given to Sadlej's criticism1 about it.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463807
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  • 2
    Electronic Resource
    Electronic Resource
    Aspects of the reproductive biology of the bass, Dicentrarchus labrax L. II. Fecundity and pattern of oocyte development (1990)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of fish biology 36 (1990), S. 0 
    Details
    ISSN: 1095-8649
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Biology
    Notes: The European bass, Dicentrarchus labrax L., in common with most temperate marine teleosts, exhibits a distinct seasonal reproductive cycle. Its reproductive strategy is characterized by a high absolute fecundity (2-25 × 105), both absolute and relative fecundity increasing with size and age. The cyclic pattern of oocyte development has been determined by histology and from oocyte size frequency analysis. Results show that the bass exhibits group-synchronous oocyte development and is a ‘fractional spawner’, i.e. it spawns a number (3–4) of discrete clutches in quick succession, successive clutches containing fewer oocytes. All oocytes which are recruited into the secondary growth phase (〉 110 μrn) are either spawned that season or become atretic, i.e. no secondary oocytes are held over for the subsequent reproductive season.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1095-8649.1990.tb05590.x
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  • 3
    Electronic Resource
    Electronic Resource
    Effects of sexual maturation, castration, and androgen implants on growth in one- and two-year-old parr in a Baltic Atlantic salmon (Salmo salar L.) stock (1992)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of fish biology 40 (1992), S. 0 
    Details
    ISSN: 1095-8649
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Biology
    Notes: The effects of maturation, castration, and androgen implants on growth in 1- and 2-year-old Baltic salmon (Salmo salar L.) were studied in a stock originating from the Umeälven (Ume river) in northern Sweden. 1 + male parr that later matured were larger than non-maturing parr in the spring. Later in the summer, during the period of gonadal growth, the growth rate of maturing parr was depressed compared to that of non-maturing males. Implantation of capsules with 11-ketoandrostenedione (OA) or testosterone (T) in sexually immature 1-year-old fish, accelerated the specific growth rate in spring and early summer, particularly considering growth in weight, resulting in an increase in the condition factor. In contrast, the growth rate was depressed from late June onwards, the period when the gonads normally develop in 1 + parr. T, but not OA, also promoted sexual maturation. Castration or OA treatment did not affect total summer growth in 2-year-old salmon. This study suggests a causal relationship between androgens and the growth pattern observed in maturing 1 + male parr.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1095-8649.1992.tb02573.x
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  • 4
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    The Meaning of Biblical Parallelism: A Biblical Perspective (1993)
    Baltimore, Md. : Periodicals Archive Online (PAO)
    Prooftexts. 13:3 (1993:Sept.) 289 
    Details
    ISSN: 0272-9601
    Topics: Linguistics and Literary Studies
    Notes: NOTES AND READINGS
    URL: http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&res_dat=xri:pao:&rft_dat=xri:pao:article:h343-1993-013-03-000005
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  • 5
    Electronic Resource
    Electronic Resource
    Some remarks on the maximum bond order (1991)
    Springer
    Theoretical chemistry accounts 79 (1991), S. 377-378 
    Details
    ISSN: 1432-2234
    Keywords: Bond border index ; Maximum bond order ; Wiberg index ; Jug's index
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Some remarks are given concerning the recent improvement scheme of calculating Jug's “maximum bond border” index.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01114696
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  • 6
    Electronic Resource
    Electronic Resource
    Manganese in apatites, chemical, ligand-field and electron paramagnetic resonance spectroscopy studies (1993)
    Springer
    Journal of materials science 28 (1993), S. 2428-2432 
    Details
    ISSN: 1573-4803
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Abstract Hydroxapatites precipitated with different amounts of carbonate and Mn2+ were studied. Infrared spectra, X-ray diffraction lattice parameters and thermal behaviour indicate that the presence of Mn2+ does not have any effect on the formation and properties of the carbonate apatites obtained. Interaction of apatite with a Mn2+-containing aqueous solution reveals that the molar uptake of Mn2+ by the apatite is higher than the Ca2+ released by it. Ligand-field and electron paramagnetic resonance spectroscopy results show that in Mn2+-doped Cd5(PO4)3Cl, Mn2+ replaces Ca2+ in the apatite lattice, but in precipitated carbonate apatite it is in an MnO phase. The conclusion that Mn2+ in precipitated carbonate apatites is not incorporated in the apatite crystal is discussed in the light of the size differences between Mn2+ and Ca2+.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01151675
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  • 7
    Electronic Resource
    Electronic Resource
    A BSSE-free SCF algorithm for intermolecular interactionsSupported in part by the Hungarian Research Fund (OTKA No. 785). (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 139-148 
    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 simple modification of the usual (∼N4) SCF procedure is proposed, permitting the exclusion of basis set superposition errors (BSSE) in problems of intermolecular interactions. No a posteriori corrections are required. The results of this “CHA/F method” are numerically close to those of the Boys-Bernardi correction scheme but are free from the “overcompensation” characteristic of the latter at smaller distances.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560400112
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  • 8
    Electronic Resource
    Electronic Resource
    A BSSE-free SCF algorithm for intermolecular interactions. II. Sample calculations on hydrogen-bonded complexesPresented in part at the VIIth International Congress on Quantum Chemistry, Menton, France, July 1991. (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 43 (1992), S. 801-811 
    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 and reliability of the recent BSSE-free SCF algorithm based on the “chemical Hamiltonian approach” (CHA/F) is demonstrated by calculating potential curves for several hydrogen-bonded complexes with 4-31G, 6-31G, and 6-31G** basis sets. It is concluded that the CHA/F scheme gives results that are numerically close to those of the Boys-Bernardi a posteriori correction scheme but are free from the “overcompensation” characteristic of the latter at smaller distances and given basis sets. © 1992 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560430607
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  • 9
    Electronic Resource
    Electronic Resource
    On the additivity and interference of interactions (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 773-779 
    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: There is a very simple criterion showing whether two (or more) Hamiltonians describe strictly additive effects. Based on this criterion, an attempt is made to develop techniques that would permit treatment of different not strictly additive interactions by separating out their components, which can be considered strictly additive, and describing the nonadditive (interference) effects as some perturbation. As a first result, a promising scheme has been developed for estimating matrix eigenvalues by an ∼ N2 procedure. © 1992 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560440868
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  • 10
    Electronic Resource
    Electronic Resource
    Use of energy partitioning for predicting primary mass spectrometric fragmentation steps: A preliminary account (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 599-605 
    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: Energy partitioning (decomposition of the total energy into one- and two-center contributions) performed at the MNDO level of theory has been applied to interpret the first steps of mass spectrometric fragmentation processes. In all cases considered until now, the changes of bond contributions during a vertical ionization process could be used to predict the main primary bond cleavages observed in the mass spectra of organic molecules. © 1993 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560480854
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