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  • Chemical Engineering  (489)
  • Atomic, Molecular and Optical Physics  (74)
  • Wiley-Blackwell  (563)
  • American Institute of Physics
  • Springer Nature
  • Wiley
  • 1
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 1 (1967), S. 321-325 
    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
    Description / Table of Contents: On établit une nouvelle méthode variationelle pour calculer la probabilité de transitions défendues, ainsi que des bornes supérieures etinférieures del'élément matriciel correspondant.
    Abstract: Ein neues Variationsprinzip für die Wahrscheinlichkeit verbotener Übergänge wird angegeben. Man erhält auch obere und untere Grenzen für das entsprechende Matrixelement.
    Notes: A new variational principle for the probability of forbidden transitions is derived. Upper and lower bounds for the corresponding matrix element are given.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 153-159 
    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: Ab initio crystal orbital calculations with extended basis sets and model potentials are performed for one-dimensional periodic systems. The results of restricted Hartree-Fock-type calculation for all-trans polyacetylene (CH)n and linear and bent hydrogen-bonded poly(hydrogen fluoride) (HF)n are mainly reported. The results, in particular total energies per unit cell, are shown to be much more dependent upon the basis sets than on the method of lattice-sum truncation, number of k points, or order of neighbor interactions.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 137-142 
    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 weak hydrogen bonded systems H2CO⃛HX (X = F, Cl, Br, and I) have been studied by means of ab initio MO method with pseudopotential approximation. The stabilization energies of these hydrogen bonds are 8.96, 4.12, 3.00, and 2.21 kcal/mol, respectively. The interaction eneraction energies are farther decomposed according to Morokuma's energy decomposing scheme. It is found that the title complexes are mainly electrostatic, although the contribution of charge transfer is also significant.
    Additional Material: 4 Ill.
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  • 4
    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: It is assumed that the chemical reactivity may be described in terms of the appropriate energy density calculated for each atom. Indices of energy density for deprotonization of uracil, 5-nitro- and 5-aminouracil are presented. The results of a quantum chemical calculation of the deprotonization energy are in qualitative agreement with experimental pK and ΔH values.
    Additional Material: 3 Ill.
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  • 5
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 40 (1994), S. 1976-1982 
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A 200-s PSA cycle involving both pressure equalization and product backfill steps has been experimentally studied on a four-bed system, where LINDE 5 A zeolites were used as the adsorbent to separate oxygen from air. This cycle is operated under a pressure ratio of 4.3. During the experiment, the pressure history and flow rates, as well as the concentration of the product stream have been continuously monitored. This is the first time detailed experimental data on a four-bed system are presented. Under favorable conditions, this system produces better than 90% oxygen at a recovery of 17%. For the low-pressure ratio, such a recovery could not have been achieved without the pressure equalization step and the reduced purge operation. Recovery and throughput, however, are not as high as one would expect from a linear local equilibrium model. The self-broadening effect of the purge wave has been identified as the major cause of underperformance.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 36 (1990), S. 1569-1576 
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A mathematical analysis for the pulse responses of a liquid chromatographic column packed with crystal powders having a particle size distribution and a nonlinear adsorption isotherm is presented. The mathematical model is solved numerically by the orthogonal collocation method. Based on the parametric analysis of the model, the effects of a symmetrical and moderately asymmetric PSD on the LC responses are shown to be negligible in comparison with the effects of other parameters, such as isotherm nonlinearity, whose effects are much more profound. The simulated responses are compared with the experimental response data for an LC column packed with silicalite crystals, and a good agreement is found between the theoretical and experimental results. Using the nonlinear LC model, the simultaneous determination of nonlinear adsorption isotherms and intraparticle diffusivities from LC pulse responses is demonstrated for liquids in porous adsorbents.
    Additional Material: 6 Ill.
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  • 7
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 35 (1989), S. 1572-1574 
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 3 Ill.
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  • 8
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 17 (1971), S. 272-280 
    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 kinetics of simultaneous, noncatalytic solid-gas reaction systems has been analyzed in terms of the selectivity and effectiveness factor, based on the unreacted core shrinking model. The reaction systems discussed include the first-order independent, parallel, and consecutive reactions with the simultaneous influences of heat and mass transfer. The effects of various chemical and transport properties on the stability, selectivity, and effectiveness factor of the system are discussed. The pseudosteady state approximation is employed to reduce the mathematical difficulties.
    Additional Material: 8 Ill.
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  • 9
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 30 (1984), S. 526-528 
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 1 Tab.
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  • 10
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 12 (1966), S. 610-612 
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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