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  • Wiley-Blackwell  (51)
  • International Union of Crystallography  (21)
  • 2005-2009
  • 1980-1984  (72)
  • 1982  (72)
  • 1
    Electronic Resource
    Electronic Resource
    Molecular tight-binding method. I. Many-electron method for hole bands of molecular crystalsThis work was supported in part by the Polish Academy of Sciences within project No. MR-I.9. (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 967-991 
    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 method for calculating ab initio electronic excitation energies of molecular crystals, based on a many-electron tight-binding approximation, is described. The method follows Frenkel's model for excitons and allows a many-electron treatment of the band-structure problem of molecular crystals. The case of hole bands is studied in detail and various versions of the method are considered. A computational scheme is proposed, in which approximate correlation corrections to the HFR matrix equations of the one-electron LCMO method are calculated. The main effects contributing to these corrections are the effect of relaxation of a molecular ion, the effect of intramolecular electronic-correlation change, and the effect of polarization of the remaining molecules in a crystal. The method developed in the present paper is applied to calculation of the hole bands of the HCP helium crystal.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210603
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  • 2
    Electronic Resource
    Electronic Resource
    Molecular tight-binding method. II. One- and many-electron method for excess electron bands of molecular crystalsThis work was supported in part by the Polish Academy of Sciences within project No. MR.I.9. (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 993-1001 
    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: An ab initio method for calculating the energies of excess-electron bands in a molecular crystal is developed. These energies represent the electron affinities of a crystal. The present method employs a tight-binding approximation to describe the molecules in a crystal and a set of local functions to describe the excess electron. One- and many-electron formulations of the method are given, the latter takes into account the effect of polarization of all the molecules in the crystal by the excess electron. A scheme for approximate determination of the electronic-correlation corrections to the one-electron bands is developed and applied to calculation of the excess-electron bands in the HCP helium crystal.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210604
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  • 3
    Electronic Resource
    Electronic Resource
    Quantum chemical calculation of phosphorescence microwave double resonance spectraOriginally submitted for the proceedings of the Kiev conference [Int. J. Quantum Chem. 16(1-4) (1979)] and was subsequently revised. (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 863-869 
    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: Lifetimes of individual spin sublevels, vibronic intensities of phosphorescence, zero field splitting, hyperfine and nuclear quadruple tensors for the lowest triplet state, g factors, and dipole nature of microwave transitions have been calculated on the bases of CNDO and INDO methods taking into account spin-orbit, spin-spin, vibronic, and hyperfine interactions by perturbation theory. The results are in qualitative agreement with phosphorescence microwave double resonance data. Influence of intermolecular interaction on the zero field splitting are also investigated.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220502
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  • 4
    Electronic Resource
    Electronic Resource
    Direct calculation of lattice sums. A method to account for the crystal field effectsThis work was partly supported by the Polish Academy of Sciences within Project No. MR.I.9. (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 911-927 
    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 method of direct calculation of lattice sums in three-dimensional crystals is reported. The method is based on annihilation of some lowest multipole moments of the unit cell by a redefinition of the unit cell content. As a result, properties of the infinite crystal can be calculated as usual by taking a finite cluster of unit cells, but surrounded by an additional surface layer of a charge density (e.g., a layer of point charges). This charge density distribution produces the electric field approximating that one of the rest of the infinite crystal. The method proposed is easily applicable in the SCFLCAO procedure as well as in any method using a cluster representation for an infinite crystal. The validity of the infinite crystal model for a finite crystal is also discussed.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220506
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  • 5
    Electronic Resource
    Electronic Resource
    Chemische Synthese einiger im Zuckerteil abgewandelter kürzerer Oligodesoxyribonucleotide (1982)
    New York, NY : Wiley-Blackwell
    Journal für Praktische Chemie/Chemiker-Zeitung 324 (1982), S. 793-802 
    Details
    ISSN: 0021-8383
    Keywords: Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Chemical Synthesis of Some Shorter Oligodeoxyribonucleotides with Modified Sugar MoietyThe chemical synthesis of the dinucleotides 5′-deoxy-5′-fluoro-thymidyl-(3′ → 5′)-3′-deoxy-3′-fluoro-thymidine, 5′-deoxy-5′-fluoro-thymidyl-(3′ → 5′)-3′-deoxy-3′-azido-thymidine, 2′-deoxy-cytidyl-(3′ → 5′)-3′-deoxy-3′-fluoro-thymidine and the tetranucleotide 2′-deoxy-2′-fluorouridyl-(3′ → 5′)-thymidyl-(3′ → 5′)-thymidyl-(3′ → 5′)-thymidyl-(3′ → 5′)-3′-deoxy-3′-fluoro-thymidine d(2′-F-UpTpTp-3′-F-T) is described both in solution and in the solid phase.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/prac.19823240513
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  • 6
    Electronic Resource
    Electronic Resource
    Behavior of chemically modified cellulose towards dyeing. XIV. Behavior of cotton and crosslinked cottons before and after mercerization towards some reactive dyestuffsCorrected proofs received December 21, 1981 (1982)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Applied Polymer Science 27 (1982), S. 871-878 
    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: Cotton fabric was crosslinked with DMDEU by applying the Form D-Process and Form W-Process. The cotton and crosslinked cotton were then treated with caustic soda solution of mercerizing strength. The ability of cotton and crosslinked cottons to dyeing with two reactive dyes, viz. Procion Blue MRB and Procion Red HB was examined. It was found that crosslinking reduces significantly the amenability of cotton to reactive dyes particularly when the Form D-Process was applied. Mercerization enhances dyeability of all substrates, but the enhancement was much greater in the case of noncrosslinked cotton. Based on dyeing and other properties such as tensile strength, elongation at break, and crease recovery, it was shown that crosslinking decreases considerably the affinity of cotton to caustic soda solution. It was further anticipated that different color designs with different patterns and properties can be conferred on a given cotton fabric by making use of local crosslinking and/or mercerizing followed by dyeing.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/app.1982.070270307
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  • 7
    Electronic Resource
    Electronic Resource
    Foam separation of DNA and proteins from solutions (1982)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 24 (1982), S. 2253-2262 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Foam separation on BSA-DNA (bovine serum albumine/deoxyribonucleic acid) and Lysozyme-DNA systems is performed. The separation of the total protein from DNA is evaluated for dissociated chromatin solution. Foam separation for the same systems is done also by a new method of creating a pressure gradient in the Plateau-Gibbs borders in the foam and obtaining a “dry” foam. It is shown that the effectiveness of the foam separation can be improved significantly by the application of the latter method. Some factors (pH, initial concentration of the solution, expansion factor of the foam) influencing the separation of proteins from DNA in the foam and in the residual solution are studied as well.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260241011
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  • 8
    Electronic Resource
    Electronic Resource
    Production of alcohol from Jerusalem artichokes by yeasts (1982)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 24 (1982), S. 2297-2308 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Various yeasts such as several strains of Saccharomyces diastaticus, S. cerevisiae, and Kluyveromyces fregilis were investigated for their ability to ferment the carbohydrates from Jerusalem artichokes to alcohol. Juice extracted of the carbohydrates. Fermentation was also carried out with raw artichokes without prior juice extraction. Result indicate that this row material has good potential for fuel alcohol production by fermentation.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260241102
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  • 9
    Electronic Resource
    Electronic Resource
    Production of surfactant by Arthrobacter paraffineus ATCC 19558 (1982)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 24 (1982), S. 165-175 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A. paraffineus ATCC 19558 grown in MMSM (modified mineral salts medium) containing hydrocarbon produced surfactant, with a maximum CMC-1 value obtained by using hexadecane as the carbon source. No activity of surface active agent in whole broth was observed when glucose was used in the MMSM instead of hexadecane. The biomass concentration obtained with glucose was about 40% of that obtained with hexadecane. Glucose (4%) in the medium contaning hexadecane caused a 27 and 21% decrease of biomass and surfactant concentrations, respectively. In the process of surfactant production, glucose can be used as a carbon source for growth, and hexadecane added later can serve for production of the surface active agent. The optimum temperature for production of surfactant is 27°C.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260240114
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  • 10
    Electronic Resource
    Electronic Resource
    Fuel alcohol biosynthesis by Zymomonas anaerobia: Optimization studies (1982)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 24 (1982), S. 691-701 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The optimum operating conditions for growth and ethanol production of Zymomonas anaerobia ATCC 29501 were established. The optimum pH range and temperature were found to be 5.0-6.0 and 35°C, respectively. Based on the results obtained from the temperature optimization study, an Arrhenius-type temperature relationship for the specific growth rate was developed. The growth and ethanol production of this microbe also have been optimized in terms of concentrations of glucose, essential nutrients, and minerals. With optimum medium and operating conditions, an ethanol concentration of 96 g/L was obtained in 23 h. Both growth and ethanol yield coefficients in dependence on initial glucose concentrations were determined.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260240312
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