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  • 1
    Electronic Resource
    Electronic Resource
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 79 (1996), S. 6429-6431 
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The first-principles spin-polarized discrete variational method in the framework of density functional theory was employed to investigate the electronic and magnetic structure of fcc (γ) Fe and of γ-Fe particles in copper, represented by 62-atom embedded clusters of cubic geometry. The influence of Al substitutional impurities in γ-Fe and in the Fe particle in Cu was also investigated. Magnetic moments and hyperfine fields were obtained. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 2
    ISSN: 1520-510X
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 55 (1999), S. 994-996 
    ISSN: 1600-5759
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    Springer
    Journal of industrial microbiology and biotechnology 18 (1997), S. 106-115 
    ISSN: 1476-5535
    Keywords: Keywords: tetrachloroethene; PCE; in situ bioremediation; anaerobic; reductive dechlorination
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: For the full scale implementation of in situ anaerobic bioremediation of tetrachloroethene (PCE) in groundwater, the following issues must be addressed: which organic substrates at which concentration would be most effective in promoting dechlorination and are economical; how far the substrate, electron acceptor, and nutrients can be transported in the aquifer; and the placement of delivery and recovery wells for distributing these amendments. In a microcosm study, almost all of the tested inexpensive substrates supported reductive dechlorination of PCE through vinyl chloride (VC) under methanogenic conditions. A minimum of about 60 mg L−1 of organic carbon was needed to dechlorinate 23 μM PCE with a single feeding. In a second microcosm study dechlorination stopped at 1,2-dichloroethene (DCE) in microcosms fed higher concentrations of several substrates. At the highest concentrations the substrates inhibited DCE production. Three field tracer tests were conducted to evaluate methods to distribute the amendments across the aquifer. The natural groundwater gradient is not sufficient to distribute substrate evenly. Groundwater injection at 60 times the natural flux rate increased the distribution of substrate. A mixing strategy of cross-gradient injection further increased the distribution of the substrate. Ammonia-nitrogen, sulfate, and phosphate were retarded relative to the substrate and inorganic tracer.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    Springer
    Journal of materials synthesis and processing 6 (1998), S. 323-328 
    ISSN: 1573-4870
    Keywords: SrTiO3 ; grain boundary ; embedded cluster method ; DV-Xα method
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Abstract We have performed atomic-level first principle electronic structure calculations on doped grain boundaries (GB) in SrTiO3. This was motivated by the electron holography experiments, which were able to quantify the electrostatic potential and the associated space charge distribution across the Mn-doped GB in this material. The embedded cluster Discrete Variational (DV)-Xα method was used to determine the charge and the densities of states for several idealized models of a single crystal and symmetrical tilt grain boundaries in SrTiO3. Special attention was given to the role of Mn+2 and Mn+3 acceptors substituting for Ti+4 resulting in charge segregation across the grain boundaries, which was shown in the electron holography experiments. We have found that Mn replacing Ti prefers to have valence charge around +2 and this picture agrees with the experimental observation of negative grain boundary charges in the GB core.
    Type of Medium: Electronic Resource
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