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  • 1
    Electronic Resource
    Electronic Resource
    A minimal multiconfigurational technique (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 201-207 
    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 direct minimization method previously presented by the authors is applied here to biconfigurational wave functions. A very moderate increasing in the time by iteration with respect to the one-determinant calculation and good convergence properties have been found. So qualitatively correct studies on singlet systems with strong biradical character can be performed with a cost similar to that required by Hartree-Fock calculations.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070213
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  • 2
    Electronic Resource
    Electronic Resource
    Restricted Hartree-Fock approximation. I. Techniques for the energy minimization (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 33-40 
    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: We present a new procedure for direct minimization of the RHF energy, which presents advantages over SCF methods with respect to convergence rate and computational cost. In this procedure we combine several techniques with the aim of obtaining best directions and step lengths for the iterative search for a minimum of the energy. In this article we develop the theory. Therefore, we analyze the variational function; we present a short description of the minimization techniques and we discuss in detail the way in which they are to be used. The computational aspects of the procedure will be treated in the following article.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040106
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  • 3
    Electronic Resource
    Electronic Resource
    Approximate STO functions for the first-row transition metal atoms (1991)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 12 (1991), S. 1172-1181 
    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: Slater type orbital (STO) basis sets for the atoms Sc-Zn have been derived using a technique based on the distance between subspaces. The accuracy for several properties of these basis sets has been tested. Basis sets studied are of both single- and double-zeta sizes, although this technique can be generalized for any size. Uniform quality criteria through the series of atoms Sc-Zn are difficulty to establish due to the varying number of d electrons. A comparative study at the atomic level of the quality of STO basis sets (both the two new basis sets and Clementi's basis sets) for the first-row transition elements has been carried out. Results show that the new basis sets provide better simulation for several properties. Molecular calculations on compounds with these atoms using a Gaussian expansion fitted according to the new values of optimized STOs are also included. The results obtained are similar to those reported when STO-3G basis set is used.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540121003
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  • 4
    Electronic Resource
    Electronic Resource
    Optimal periodic control of a continuous “living” anionic polymerization. III. Presence of impurities in the monomer feed (1991)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Applied Polymer Science 42 (1991), S. 3181-3193 
    Details
    ISSN: 0021-8995
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Previous publications have demonstrated that when “living” anionic polymerizations are carried out in continuous reactors under forced periodic operation of the feed flows then: (a) In the absence of impurities and within certain limitations, it is possible to produce polymers with any prespecified values of the number-average chain length, the polydispersity and the polymer production; and (b) even small concentrations of impurities in the monomer feed, drastically inhibit such a possibility. In this work, the optimal periodic control problem has been reformulated, including the presence of impurities. In all cases, the flexibility of the control is reduced with respect to the impurities-free case.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/app.1991.070421211
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  • 5
    Electronic Resource
    Electronic Resource
    The effect of impurities in continuous “living” anionic polymerizations (1988)
    New York : Wiley-Blackwell
    Journal of Polymer Science: Polymer Letters Edition 26 (1988), S. 201-206 
    Details
    ISSN: 0887-6258
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/pol.1988.140260406
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  • 6
    Electronic Resource
    Electronic Resource
    Polymerization by phase-transfer catalysis 3For part 2, see Ref. 16.: Poly(1,4-oxylylene thioethers) synthesis (1986)
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part A: Polymer Chemistry 24 (1986), S. 495-501 
    Details
    ISSN: 0887-624X
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Poly(1,4-oxylylenethioethers) were synthesized from 2,5-disubstituted-1,4-bis(chloromethyl)-benzenes and sodium sulfide under phase-transfer conditions. The polythioethers were characterized by elemental analysis and infrared spectroscopy. The effect of the catalyst, solvent, and temperature were studied. Their glass transition temperature and thermal decomposition were determined.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/pola.1986.080240308
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