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  • Wiley  (36)
  • Wiley-Blackwell  (15)
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  • 1
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 793-797 
    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: We report local-density functional results for the electronic structure of neutral soliton defects in polyacetylene. The results were obtained using a modified version of the discrete variational method Xα molecular cluster model. For defect-free chains the calculated X-ray and ultraviolet photoelectron spectra are in good agreement with experiment. For chains with low concentrations of solitons, we find the forbidden gap broadens slightly, and two nearly dispersionless bands, split by several tenths of eV, are introduced into the gap. The predicted splitting is in accord with recent experimental results for this defect.
    Additional Material: 4 Ill.
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  • 2
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 131-136 
    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: Most band structure calculations approximate the integral over the Brillouin zone of momentum (i.e., wave vector) dependent properties with an appropriately weighted sum over a discrete set of points in the Brillouin zone. The best choice for such a set of points has long been a point of discussion in crystalline band structure calculations. For one-dimensionally periodic systems, however, the usual choice of points has been evenly spaced points in the one-dimensional Brillouin zone with equal weights. We have analyzed the exact error for the integral over the π band of a tight-binding model of trans-polyacetylene as a function of bond alternation. We find that the error in π band energy decreases in magnitude as q-2, where q is the total number of points treated in the Brillouin zone, for the metallic polyacetylene system with equal bond lengths. As bond alternation increases, however, we find that the error in π band energy decreases in magnitude roughly exponentially as a function of bond alternation for any given value of q. We find that this systematic change in error as a function of bond alternation can lead to either apparent overestimation or underestimation of the equilibrium dimerization and stabilization energy of Peierls distorted systems using first-principles total energy calculations.
    Additional Material: 1 Ill.
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 549-555 
    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 propagation of nonlinear waves induced by a shock impulse in a linear atomic chain of finite but large length is investigated numerically with a model interatomic potential. The shock impulse is initiated by giving the first atom in the chain an initial velocity vi toward its neighbor. We find that there exists a velocity vc such that for vi 〉 vc a soliton is produced by this impulse with a constant energy and supersonic velocity vs. Studies of the motion of the atom during the passage of this soliton reveal a behavior similar to that expected from the collision of hard spheres. However, for vi 〈 vc the induced pulse propagates below the speed of sound and gradually disperses through the emission of phonons. In the supersonic regime, vi 〉 vc, we find that there exists a velocity vm such that if vi 〉 vm, then vs 〈 vi, but if vi 〈 vm, then vs 〉 vi. Finally, in agreement with earlier studies using other model potentials, we find that if vi is large enough, a soliton can be generated with sufficient energy to spall an atom from the end of the chain.
    Additional Material: 3 Ill.
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  • 4
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 33 (1989), S. 592-597 
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Biomass from several fungal species removed thorium from solution in 1M HNO3, pH 0-1. Thorium uptake was saturable with increasing thorium concentration, although the equilibria did not correspond to a simple ad sorption isotherm. Thorium uptake was altered by the biomass concentration, the uptake per unit biomass being reduced at high biomass concentrations. The presence of Al3+ and Fe3+ only slightly inhibited uptake of thorium while Ca2+, Mg2+, and Na+ had no effect. Thus fungal biomass appears capable of removing thorium from solution under chemical conditions existing in acid waste liquors. Thorium uptake was increased by pretreatment using detergent and also, in the case of filamentous fungi, varied with the culture conditions, which implies that the thorium uptake characteristics of fungal biomass are able to be manipulated by these or similar means for optimum performance.
    Additional Material: 6 Ill.
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  • 5
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 33 (1987), S. 173-176 
    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: 2 Ill.
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  • 6
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 33 (1987), S. 146-151 
    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 Ill.
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  • 7
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 11 (1988), S. 94-98 
    ISSN: 0935-6304
    Keywords: Supercritical fluid chromatography ; Retention time and peak area reproducibility ; Converging-diverging restrictors ; Cyclosporin ; ionophores ; fat-soluble vitamins ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The feasibility of using supercritical fluid chromatography (SFC) for analysis of polar and/or ionic analytes of interest to the pharmaceutical industry is described. Specifically, the analyses of cyclopsporin (a cyclic undecapeptide), several ionophores, and a group of fat-soluble vitamins are illustrated. The separation of group of fat-soluble vitamins is evaluated on two bonded stationary phases, DB-5 (95% dimethyl-5%-diphenylpolysiloxane) and DB-WAX (Carbowax 20M type, “bonded”). Lastly, a new restrictor technology known as a converging-diverging restrictor is described.
    Additional Material: 6 Ill.
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  • 8
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 9 (1986), S. 4-17 
    ISSN: 0935-6304
    Keywords: Supercritical fluid chromatography ; Applications ; Practical information ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The general topic of supercritical fluid chromatography (SFC) is introduced, and historical aspects of its development are discussed. The physical properties of supercritical fluids, gases and liquids are tabulated. SFC is compared and contrasted with the classical forms of chromatography - gas chromatography (GC) and high performance liquid chromatography (HPLC). The selectivity of SFC, GC, and HPLC are discussed and compared. Instrumentation employed for supercritical fluid chromatography is depicted. A wide variety of SFC applications are introduced. New examples of the use of SFC for analysis of a variety of complex oligomeric mixtures indcluding polypropylene glycol, polysiloxanes, fluorocarbon oligomers (i.e. -3M's fluoro-chemical surfactant Fluorad 171, and Kel-F) and high molecular weight normal alcohols are shown. The use of SFC for separation of mono-, di-, and triglycerides at low operating temperatures is described. Lastly, the use of SFC for separations of complex hydrocarbon mixtures from liquid fuels, polycyclic aromatic hydrocarbons, synthetic alpha-olefins, and petroleum functional group separations are depicted.
    Additional Material: 23 Ill.
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  • 9
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 8 (1985), S. 293-296 
    ISSN: 0935-6304
    Keywords: Supercritical fluid chromatography, SFC ; Fused silica capillary columns ; Low temperature analysis ; Glycerides ; Trinervonin ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The separation of mixed mono-, di-, and triglycerides by capillary supercritical fluid chromatography is described. The separations were performed at low operating temperatures, using a carbon dioxide mobile phase, a conventional flame ionization detector, and two different stationary phases, DB-5 (95% dimethyl-(5%)-diphenylpolysiloxane) and DB-225 (50% cyanopropyl-methyl-(50%)-methylphenylpolysiloxane). Because the separations were performed at low operating temperatures, no thermal degradation of the glycerides was observed. Even under these mild operating conditions, trinervonin, a triglyceride having a molecular weight over 1100 amu, was readily eluted. When rapid pressure programming of the carbon dioxide mobile phase was employed, trinervonin was eluted in less than two minutes. On DB-5, the mono-, di-, and triglycerides eluted in order of increasing molecular weight. A graph of t′r (on DB-5) versus molecular weight is linear. When DB-225 was used as the stationary phase, triglycerides eluted in the order of increasing unsaturation. Thus, the order of elution on DB-225 was tristearin, triolein, trilinolein, and trilinolenin.
    Additional Material: 4 Ill.
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  • 10
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 316-321 
    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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