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  • 1
    Electronic Resource
    Electronic Resource
    Semiempirical calculation of iron-oxygen interactions (1982)
    s.l. : American Chemical Society
    Inorganic chemistry 21 (1982), S. 1539-1545 
    Details
    ISSN: 1520-510X
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ic00134a054
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  • 2
    Electronic Resource
    Electronic Resource
    On the electronic excited states of model chlorophyll (1982)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 104 (1982), S. 5833-5834 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00385a068
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  • 3
    Electronic Resource
    Electronic Resource
    A theoretical investigation of the aluminum-benzene complex (1992)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 114 (1992), S. 6479-6484 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00042a029
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  • 4
    Electronic Resource
    Electronic Resource
    Spectral properties of protonated Schiff base porphyrins and chlorins. INDO-CI calculations and resonance Raman studies (1984)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 106 (1984), S. 3950-3958 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00326a011
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  • 5
    Electronic Resource
    Electronic Resource
    A localized orbitals based embedded cluster procedure for modeling chemisorption on large finite clusters and infinitely extended surfaces (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 3244-3259 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new embedded cluster procedure for modeling chemisorption on metal surfaces is developed. The procedure is similar in philosophy to the approach used by Whitten and co-workers in that energy calculations are performed in a cluster region basis consisting of localized occupied and virtual orbitals. However, we present a new localization procedure to generate the cluster region functions which is based on orbital occupation numbers determined from the density matrix obtained in a calculation on the extended substrate. Our localization procedure avoids having to perform separate unitary transformations on the canonical occupied and virtual orbitals and as a consequence has the attractive feature of enabling the embedded cluster calculations to be applied to both large finite clusters and infinitely extended systems in essentially the same manner. We illustrate the embedded cluster procedure by performing partial SCF calculations in the cluster region basis for H adsorption at an on-top site of a Li(100) monolayer.When the extended surface is modeled by large finite clusters, the localized orbitals in the cluster region rapidly converge to being completely occupied or completely empty, and we find partial SCF calculations to readily reproduce the full SCF results of the large finite cluster. For the infinitely extended surface, the occupation numbers for the localized functions in cluster regions converge much more slowly than in the finite case, but even with less than perfect occupation numbers we still obtain good H adsorption properties in the partial SCF calculations. Unlike the finite cluster case where charges are automatically balanced, we found in order to achieve good results in the partial SCF calculations on the infinitely extended systems it was necessary to carefully balance the charges used in the long range electron and nuclear interactions. All of the calculations involving clusters are performed with the GAMESS program and the calculations on the infinite extended surface are performed with the periodic Hartree–Fock CRYSTAL program. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471090
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  • 6
    Electronic Resource
    Electronic Resource
    Company Tax Structure and Company Tax Incidence (1997)
    Springer
    International tax and public finance 4 (1997), S. 61-100 
    Details
    ISSN: 1573-6970
    Keywords: corporate tax incidence ; company tax integration ; dividend relief systems ; imputation ; new view of dividends ; schedular income tax
    Source: Springer Online Journal Archives 1860-2000
    Topics: Economics
    Notes: Abstract This paper reviews conflicting theories of company tax incidence impliedby the alternative “new” and “traditional” views of dividends andexamines their contrasting policy implications. Whereas, under the“traditional view”, closer integration of the corporate and personalincome tax systems is suggested, an alternative policy orientationemphasizing the non-distorting features of the classical system is impliedby the “new view”. Even if the “traditional view” is accepted, theimplications for design and reform of the company tax vary widely underalternative specifications of domestic and international tax policy objectives. Schedular alternatives to global income taxation are alsoconsidered.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1008600431739
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  • 7
    Electronic Resource
    Electronic Resource
    A latitudinal gradient in carbon turnover times in forest soils (1996)
    [s.l.] : Nature Publishing Group
    Nature 381 (1996), S. 143-146 
    Details
    ISSN: 1476-4687
    Source: Nature Archives 1869 - 2009
    Topics: Biology , Chemistry and Pharmacology , Medicine , Natural Sciences in General , Physics
    Notes: [Auszug] The mechanisms by which isotopic fractionation occurs during photosynthesis in C3 plants are well known6. In addition, several studies have demonstrated how environmental factors (such as water availability7, irradiance8, altitude9 and respired-CO2 reutiliza-tion10) can affect the 613C value of C3 ...
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1038/381143a0
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  • 8
    Electronic Resource
    Electronic Resource
    Utilization of ‘pseudo-lattice symmetry’ in cluster calculations (1991)
    Springer
    Theoretical chemistry accounts 78 (1991), S. 231-239 
    Details
    ISSN: 1432-2234
    Keywords: Cluster calculations ; Chemisorption ; Pseudo-lattice symmetry
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Cluster calculations which model chemisorption on a surface are often composed of substrate atoms arranged in a periodic manner. This pseudo-lattice symmetry of a cluster is used to reduce the number of 2-electron integrals computed in a SCF calculation by evaluating only unique integrals identified by lattice displacement vectors. The method, without using any explicit symmetry, is shown to be competitive with calculations which utilize point group symmetry. It is also demonstrated that the pseudo-lattice method markedly reduces the number of 2-electron integrals in multi-layer clusters which have little or no symmetry.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01112846
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  • 9
    Electronic Resource
    Electronic Resource
    Semi-empirical calculation method for transition metals (1982)
    Springer
    Theoretical chemistry accounts 60 (1982), S. 429-444 
    Details
    ISSN: 1432-2234
    Keywords: MINDO semi-empirical calculation ; Transition metals ; Iron
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A semi-empirical molecular orbital method capable of giving useful bond energy and bond geometry information about transition metal compounds is presented. In this method, which for the first time applies a MINDO procedure to transition metals, the one electron part of the off diagonal Fock matrix elements are put proportional to overlap divided by inter-nuclear distance rather than being proportional to overlap as is conventional. Good results are obtained for FeH, FeH4, Fe2, Fe6, Fe(CO)5, FeO, O-Fe-O, and FeO2 (side- and end-bonded).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00548696
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  • 10
    Electronic Resource
    Electronic Resource
    Personality and the learning of mathematics (1981)
    Springer
    Educational studies in mathematics 12 (1981), S. 339-350 
    Details
    ISSN: 1573-0816
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics
    Notes: Abstract The link between personality variables and performance in mathematics has not been systematically and extensively covered even though it would be reasonable to assume that personality factors play a crucial role, particularly with issues such as motivation, attitudes and cognitive style. In surveying the literature the author concludes that a fuller understanding can only come through the use of formal models of personality development in childhood and adolescence.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00311064
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