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  • Al toxicity  (1)
  • Computational Chemistry and Molecular Modeling  (1)
  • 1990-1994  (2)
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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Plant and soil 126 (1990), S. 237-246 
    ISSN: 1573-5036
    Keywords: Al3+ ; Ca2+ ; Mg2+ ; NH4 + ; NO3 − ; SO4 2− ; Al toxicity ; forest dieback ; Fagus sylvatica ; Nothofagus ; pH ; Picea abies ; soil solution
    Source: Springer Online Journal Archives 1860-2000
    Topics: Agriculture, Forestry, Horticulture, Fishery, Domestic Science, Nutrition
    Notes: Abstract Concentrations of ions were measured in soil solutions from beech (Nothofagus) forests in remote areas of New Zealand and in solutions from beech (Fagus sylvatica) and Norway spruce (Picea abies) forests in North-East Bavaria, West Germany, to compare the chemistry of soil solutions which are unaffected by acid deposition (New Zealand) with those that are affected (West Germany). In New Zealand, soil solution SO4 2− concentrations ranged between 〈2 and 58 μmol L−1, and NO3 − concentrations ranged between 〈1 and 3 μmol L−1. In West Germany, SO4 2− concentrations ranged between 80 and 700 μmol L−1, and NO3 − concentrations at three of six sites ranged between 39 and 3750 μmol L−1, but was not detected at the remaining three sites. At all sites in New Zealand, and at sites where the soil base status was moderately high in West Germany, pH levels increased, and total Al (Alt) and inorganic monomeric Al (Ali) levels decreased rapidly with increasing soil depth. In contrast, at sites on soils of low base status in West Germany, pH levels increased only slightly, and Al levels did not decline with increasing soil depth. Under a high-elevation Norway spruce stand showing severe Mg deficiency and dieback symptoms in West Germany, soil solution Mg2+ levels ranged between 20 and 60 μmol L−, and were only half those under a healthy stand. Alt and Ali levels were substantially higher the healthy stand than under the unhealthy stand, indicating that Al toxicity was not the main cause of spruce decline.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 401-409 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The accurate calculation of forces from finite difference potentials is very important, especially in the area of Brownian dynamics simulations. Test charge methods are typically used to calculate these forces. In these methods, the potential is calculated with one group of charges present, then the force on a second set of charges is calculated as the negative of the gradient of the potential times the charge. The test charge methods for calculating forces between solute molecules have been compared with more accurate methods and then regions of validity of the test charge methods explored. The test charge methods neglect certain reaction field effects. It is found for the simple charged systems studied that beyond a center-to-center separation of about twice the sum of the molecular radii the test charge approximations can be quite good. For polar molecules with no net charges, however, the corrections can be significant to even longer ranges.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
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