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  • 1
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 412-419 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Diffusion Monte Carlo (DMC) is a random walk computational method for solving the ground-state Schrödinger equation for atoms or molecules. One obtains a biased simulated energy which is used to estimate the exact energy, where the bias increases with the time step used in the simulation. We present six new DMC algorithms, all of which have the same theoretical justification. Yet, when applied to the LiH and H2 molecules, the algorithms give results with markedly different error. Furthermore, algorithms which exhibit a small error when applied to one molecule show significantly greater error for the other. The explanation for these results relates to sampling of configuration space in the neighborhood of the nuclei. We investigate this issue hoping that our results will aid in the design of more efficient DMC algorithms.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
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  • 2
    ISSN: 0025-116X
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Description / Table of Contents: Stärkekörner (entfettet und hydratisiert) werden durch längere Einwirkung von Harnstoff (10M, pH 6,2 bei 26-28°C) unter extrem milden Bedingungen vollständig aufgelöst. Die mikroskopische Untersuchung hat gezeigt, daß die Körner im Kontakt mit Harnstoff erheblich quellen. Danach folgt ein progressives Auslaugen der Stärkebestandteile, wobei bis zur völligen Auflösung der Körner gleichzeitig Verlust der Doppelbrechung und Zunahme sowohl der Viskosität als auch der Durchsichtigkeit der Lösung auftreten. Die Dispersionsdiagramme zeigen einen zweiphasigen Verlauf und sind anscheinend charakteristisch für die jeweilige Herkunft der Stärke. Amylose wird aus der Lösung
    Notes: Starch granules (defatted and hydrated) are completely dissolved by prolonged contact with urea under extremely mild conditions (10M, pH 6,2 at 26-28°C). The microscopic examination has revealed that the granules undergo a considerable swelling in contact with the urea, followed by a progressive leaching of the starch components, with a simultaneous loss in birefringence, increase in viscosity and clarity of the solution leading to the complete dissolution of the granules. The dispersion profiles display a biphasic pattern and appear to be characteristic of the source. Amylose is isolated from the solution by different procedures. Trace quantities of amylose from amylopectin +ction are removed by adsorption on defatted cellulose. The purified products are recovered by precipitation with ethanol and washed free of urea with ethanol. The amylose and the amylopectin are characterized by determining their iodine binding capacity (IBC), blue value (BV), intrinsic viscosity ([η]), and beta-amylosis limit. The method is suitable for the isolation of high molecular weight amylose and amylopectin from cereal and tuber starches on a preparative scale.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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