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  • 1
    Electronic Resource
    Electronic Resource
    Treatment of multiexponential decay data by the method of zero determinantsAbstracted in Part from J. Szamosi's dissertation, The University of Texas at Arligton, 1983. (1984)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 5 (1984), S. 182-185 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The principles of a new method, the method of zero determinants, are described which can be used for the determination of the number of exponentials in accurate, multiexponential decay curves, as well as for the smoothing of multiexponential experimental data. It is based on the idea that the determinant of an overdetermined data matrix for accurate data is zero. The method is not limited by mathematical approximations, and thus uncovers the decay curve hidden in the data set.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540050209
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  • 2
    Electronic Resource
    Electronic Resource
    Conformation analysis of small molecules with PCILO methods (1982)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 3 (1982), S. 580-587 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The conformational potential of n-butane, ethyl methyl ether, n-propanol, methyl propyl ether, and 1,2-dimethoxyethane was calculated with different PCILO algorithms as well as with ab-initio SCF-LCAO-MO computations. Compared with ab-initio calculations, the conformational potentials obtained by PCILO methods on the same geometries are too flat. In particular, the barrier at 0˚ (synperiplanar conformation) is much too low at the second- and third-order level. This is mainly a consequence of the second-order delocalization corrections. Since the PCILO algorithms are not capable of reproducing conformational potentials obtained from ab-initio calculations, only qualitative predictions are possible.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540030417
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  • 3
    Electronic Resource
    Electronic Resource
    Experimental mathematics. I. Computational study on the limit cycle behavior of a two-dimensional chemical oscillator (1984)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 5 (1984), S. 186-189 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A computational procedure, developed from the power series method, is used to investigate oscillating systems. In addition to its great accuracy and reduced computer time, the method is very easily programmable since the algorithm is provided by the reaction mechanism itself.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540050210
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  • 4
    Electronic Resource
    Electronic Resource
    Critical analysis of electric field modeling: Formamide (1992)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 13 (1992), S. 1234-1245 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A detailed analysis of ab initio derived electric field and multipole modeling is presented using formamide as an example. Penetration effects, a problem encountered with most currently used modeling methods, are avoided using the Overlap Multipolar Expansion (OME) technique computed up to the hexadecapole level. This method is shown to be grid insensitive. The OME fields and subsequent atomic charge modeling are found to be more sensitive to correlation effects than to basis sets changes. Three different types of error analysis are applied to test the accuracy of regenerated fields from various multipole descriptions. It is shown that atom centered charge models, those most commonly used in the literature, have significant errors. Considerable improvement can be made by using various combinations of charge, dipole, and quadrupole atom- or bond-centered models. For molecular dynamic programs it is argued that the best compromise between accuracy and efficiency is to use both atom and fictive atom charge models calculated from MP2 level density matrices using at least DZP level basis sets. © 1992 by John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540131007
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  • 5
    Electronic Resource
    Electronic Resource
    New implementation of a program to calculate correlated band structures of polymers: An application to the band structure of polyparaphenylene (PPP) (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 814-819 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A new program has recently been implemented with the aim of extending quasi-particle (QP) band structure calculations to polymers with larger unit cells. The theoretical background is briefly reviewed and the new algorithm described, which has been optimized for machines with vector processors. To illustrate the usefulness of this technique, calculations have been performed on polyparaphenylene (PPP) using a double-zeta basis set. The calculated QP band gap between the valence and conduction bands is 2.3 eV, which compares favorably with the experimental value of 2.8 eV. The self-consistent field (SCF) result with the same double-zeta basis set is 8.7 eV. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150803
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