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  • Chemical Engineering  (38)
  • Life and Medical Sciences  (25)
  • Computational Chemistry and Molecular Modeling  (23)
  • ASTRONOMY
  • SOLAR PHYSICS
  • Wiley-Blackwell  (86)
  • 1980-1984
  • 1975-1979  (86)
  • 1970-1974
  • 1977  (86)
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  • Wiley-Blackwell  (86)
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  • 1980-1984
  • 1975-1979  (86)
  • 1970-1974
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  • 1
    Electronic Resource
    Electronic Resource
    Group theory and reaction mechanisms: Permutation theoretic prediction and computational support for pseudorotation modes in C2H5+ and C5H5+ rearrangements (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 399-413 
    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 McIver-Stanton rules concerning the symmetry of transition states have a counterpart in rules concerning the permutation symmetry of single steps in degenerate rearrangements, derivable with the aid of Longuet-Higgins group theory. The generalized rules are illustrated by the widely studied PX5 polytopal rearrangements. The analysis leads to prediction of hitherto unexplored “pseudorotation” pathways for rearrangements in ethyl and homotetrahedryl cations. CNDO computations of system energies, gradients, and curvatures at critical points on the C2H5+ and C5H5+ surfaces indicate that symmetry-breaking in keeping with the permutation-theoretic predictions is a key feature of the low-energy rearrangements of these systems. In particular, computation indicates that the C2v “classical” homotetrahedral cation corresponds to an energy maximum rather than an energy minimum, or a transition state.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110304
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  • 2
    Electronic Resource
    Electronic Resource
    Optimal catalyst distribution in a dual enzyme sequential system (1977)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 23 (1977), S. 319-326 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The dual enzyme sequential reactions that decompose arginine to ammonia were investigated experimentally to determine appropriate rate equations and to test predictions of optimal distribution of the two enzymes (arginase and urease) immobilized in a packed-bed reactor.The kinetics of this system were experimentally found to be of the kind that calls for a bang-band control with a well-defined switching point between the two immobilized enzyme catalysts. At low values of reactor residence time, the optimum switching point is shown to approach a limiting position which depends on the kinetic order of the second reaction. In the higher ranges of residence time, the switching point moves into the latter half of the reactor, but exceptions to this generalization are found when Michaelis-Menten kinetics are applicable to both reactions. For the special circumstance where the two reactions are of zero and first order, respectively, the optimal distribution of the two catalysts is independent of the first rate constant. The experimental results are, in general, consistent with these expectations, and secondary deviations are discussed. A suboptimal policy alternative is also treated analytically and tested by experiment.
    Additional Material: 14 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690230315
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  • 3
    Electronic Resource
    Electronic Resource
    Pyrite oxidation in aqueous ferric chloride (1977)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 23 (1977), S. 679-685 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The rate of pyrite oxidation in aqueous ferric chloride was determined for two distinct solid particle systems: industrial grade pyrite and coal particles containing pyrite. The oxidation rate for the pyrite particle system was found to increase significantly with increasing temperature (40° to 100°C), ferric chloride concentration (0.1 and 1.0 M), and pyrite loading (2 to 20 g/l); the rate decreased with increasing particle size (-325 to 140 mesh). Agitation did not have a significant effect, and a kinetic model was developed and fit to the experimental data.For the coal particle system used in this study, the most important variable was particle size. The oxidation rate of pyrite in coal smaller than 325 mesh was much greater than in larger coal particles. The effect of temperature (80° to 100°C) on the oxidation of pyrite in coal was not significant, nor was the effect of pretreatment with 0.1N hydrochloric acid. Approximately half of the detected ferric iron reduction was attributable to pyrite oxidation; the balance arises from other coal reactions.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690230509
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  • 4
    Electronic Resource
    Electronic Resource
    Viscoelastic properties of homogeneous block copolymers (1977)
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 17 (1977), S. 560-562 
    Details
    ISSN: 0032-3888
    Keywords: Chemistry ; Chemical Engineering
    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: The molecular theory of Rouse-Bueche-Zimm has been modified to predict the viscoelastic behavior of homogeneous block copolymers. The model consists of beads and springs whose magnitudes correspond to the types of blocks in the polymer. Maximum relaxation times can be computed by this model. Viscoelastic data for poly(styrene-b-α-methyl styrene-b-styrene), poly(α-methyl styrene-b-styrene-b-α-methylstyrene) and poly(styrene-b-α-methyl styrene) were determined by stress relaxation methods. The results compare favorably with those predicted by the theory.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/pen.760170811
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  • 5
    Electronic Resource
    Electronic Resource
    Small angle X-ray scattering from block polymers. II. The bulk state (1977)
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 17 (1977), S. 598-605 
    Details
    ISSN: 0032-3888
    Keywords: Chemistry ; Chemical Engineering
    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: The basic theory of X-ray scattering is applied to various hypothetical models for the bulk state of block polymers in order to explain the angular dependent scattering. The intensity of scattering is calculated for a rnicellar model, a zone model, and a molecular dumbbell model. The molecular dumbbell model, in contrast to the micellar and zone models, assumes that a block copolymer containing domains may be treated as one giant molecule and that, therefore, the locations of the domains are not random but are governed by the statistics of the segments which interconnect them. Experimental and calculated scattering curves are compared for several different types of block polymers.
    Additional Material: 16 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/pen.760170817
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  • 6
    Electronic Resource
    Electronic Resource
    The characterization of SV40-transformed cell lines derived from mouse teratocarcinoma: Growth properties and differentiated characteristicsA portion of this work was presented at the Conference on “Regulation of Gene Expression in Development and Neoplasia” which was published in Cancer Research, 36, 4217-4223, 1976. (1977)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Cellular Physiology 93 (1977), S. 269-276 
    Details
    ISSN: 0021-9541
    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Mouse teratocarcinoma cells derived from embryoid bodies of 129SVsl mice were cultured in vitro to permit their differentiation. These cells were then infected with simiam virus 40 (SV40) and 31 cloned cell lines (SVTER) were derived from these cultures. All 31 SVTER cell lines contained the SV40 tumor (T) antigen and grew as permanent lines in culture. Mock-infected embryoid body cultures did not give rise to permanent cell lines. The morphology of each SVTER cell line was distinct and did not change during successive subclonings.The growth properties and tumorigenic potential of all 31 SVTER cell lines were investigated. None of these lines produced tumors in 129SVsl mice. Each cell line was tested for its ability to (1) grow in medium containing 1% serum, (2) plate on a cell monolayer, and (3) form clones in methocel suspension. Only three of the SVTER cell lines were transformed with respect to all three of these criteria. Most of these cell lines were minimal transformation.The SVTER cell lines were tested for creatine phosphokinase (CPK), an enzyme activity characteristic of mouse brain and muscle tissue, and the protease, plasminogen activator (PA) which is found in embryoid bodies and several differentiated cell types. Some of the SVTER cell lines contained high levels of CPK, while others had high levels of PA and a third group of cells contained neither enzyme activity. No SVTER cell line was found with high levels of both these enzyme activities. This result suggests that mutually exclusive sets of genes are expressed in these cells as might be expected from the distinct tissue distribution of the two enzyme activities studied. These SVTER cell lines may be useful in reconstructing developmental pathways of differentiating teratomas in vitro.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcp.1040930212
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  • 7
    Electronic Resource
    Electronic Resource
    Using group (or Loge) functions to explore the transferability of chemical bonds (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 415-425 
    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 transferability of bonds in a set of small molecules has been explored. The molecular wave-functions have been calculated from the group (or loge) function method, via a construction based on Gaussian functions. The transferability is very good and the effect of lone pairs on adjacent bonds has been analysed. Furthermore, a very simple procedure has been proposed to estimate the frontiers of the bonds.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110305
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  • 8
    Electronic Resource
    Electronic Resource
    Two-parameter ω-technique for MO calculations (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 759-766 
    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 two-parameter ω-technique for MO calculations is proposed. The parameters ω and ω′ are chosen empirically to obtain a good agreement between calculated and observed bond lengths. The method amounts to an inclusion of the effect of nearest-neighbour electronic repulsion integrals into the conventional ω-technique.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110508
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  • 9
    Electronic Resource
    Electronic Resource
    An application of the Brillouin-Löwdin perturbation expansion: Lower bounds to the energy eigenvalues of the rigid rotator in an electric field (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 931-941 
    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: One of the variants of Löwdin's partitioning technique that makes use of a Brillouin-type perturbation expansion for the study of lower bounds to the eigenvalues of a Hamiltonian has not been applied to any practical quantum mechanical problem so far. To illustrate how powerful this method can be, an application is made to the rigid rotator in an electric field, which has already been studied by Choi and Smith using the bracketing function of an intermediate Hamiltonian. It turns out that for a given order of the basis set of the Bazley space the Brillouin-Löwdin perturbation expansion gives closer bounds than the method of Choi and Smith, except for the case l = m, where the procedures can be shown to be mathematically equivalent. Especially for high l - m the number of basis functions needed to attain the same accuracy is by far larger for the method of Choi and Smith than for the Brillouin-Löwdin method.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110606
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  • 10
    Electronic Resource
    Electronic Resource
    Lower bound molecular orbitals for H2+, HeH++, and H3++ (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 885-894 
    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: Gaussian orbitals are used to calculate Temple lower bounds for H2+, HeH++, and H3++. Molecular orbitals are constructed from individual Gaussian-type orbitals (GTO) and from GTO contractions adapted for either upper or lower bounds of the hydrogen atoms. The MOS are optimized by minimizing either the upper bound, 〈H〉, or the variance, 〈(H - E)2〉. The best Temple lower bounds achieved by these methods are -0.60336 a.u. for 2+, - 1.06224 a.u. for HeH++, and -0.13003 a.u. for H3++. Comparison is made with other types of molecular orbitals and with the exact wave functions for 2+, HeH++. Analysis of the nuclear cusps is given. A prescription for constructing lower bound molecular orbitals is offered.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110515
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