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  • 2005-2009  (148)
  • 1990-1994  (84)
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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 9807-9816 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The numerical and analytical procedures, used for calculating exchange integrals with Slater functions, fail to give high accuracy for large quantum numbers and some values of the parameters. We propose here an algorithmic approach based on recurrence relations which start from some simple functions. An extensive study in which exponents, interatomic distances, and quantum numbers were varied proves that the new procedure is fully reliable. Finally, the cost of the procedure is analyzed, including the effect of the number of terms needed to attain a given accuracy. © 1994 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    [S.l.] : American Institute of Physics (AIP)
    Review of Scientific Instruments 63 (1992), S. 3268-3273 
    ISSN: 1089-7623
    Source: AIP Digital Archive
    Topics: Physics , Electrical Engineering, Measurement and Control Technology
    Notes: In this article we present as an experiment in single-photon-decay spectroscopy an alternative method to that based on the measurement of the probability distribution function, Pf(t), of the time intervals for the time of arrival of the first photon after the excitation pulse. We propose the measurement of the sine transform of Pf(t), which gives a maximum when the fluorescence signal is of the single exponential decay type. The existence of this maximum allows us to determine very accurately the value of the decay constant using a number of measurements which is lower than that required to establish a Pf(t) that is accurate enough to draw the same conclusions. A theoretical model of the error is studied and is compared by means of a computer simulation with the usual method of measuring Pf(t). An experiment is performed using a TMMC crystal to verify the validity of the theoretical predictions and of the simulation results.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 5032-5039 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We discuss the calculation of the general three-center nuclear attraction integrals with Slater type orbitals using a one-center expansion method which exploits the algorithms previously developed by us for long-range integrals. From the analysis of the numerical stability, accuracy, and computational cost we conclude that the reported procedure is suitable for the calculation of these integrals with any desired precision. Moreover, we have found that most of these integrals can be obtained with high accuracy at a very low computational cost, but the procedure could be too expensive for a few of them.
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  • 4
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 7613-7622 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We develop and check an updated version of the ellipsoidal coordinate methods for the calculation of three-center nuclear attraction integrals with Slater-type orbitals (STOs). A first set of recurrence relations allows us to express these integrals in terms of some basic potentials. The basic potentials are classified in short- and long-range types, and then calculated in specific ways from auxiliary functions obtained by using a new set of both stable and fast recurrence relations. Numerical tests show that the procedure enables to reach very high accuracy in the integrals with a low computational cost.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    Oxford, UK : Blackwell Publishing Ltd
    Annals of the New York Academy of Sciences 653 (1992), S. 0 
    ISSN: 1749-6632
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Natural Sciences in General
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  • 6
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    The @journal of organic chemistry 58 (1993), S. 7036-7037 
    ISSN: 1520-6904
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    Oxford, UK; Malden, USA : Blackwell Science Ltd
    European journal of soil science 56 (2005), S. 0 
    ISSN: 1365-2389
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences , Agriculture, Forestry, Horticulture, Fishery, Domestic Science, Nutrition
    Notes: The most southerly ombrotrophic peat bogs in Europe are in Galicia (northwest Spain). The humic matter in them originates from chemical processes in anaerobic conditions. We studied the acid properties of fulvic acids and humic acids isolated from two peat horizons of an ombrotrophic peat bog by potentiometric titration. Solutions containing 25, 50 and 100 mg l−1 of each humic substance were titrated at ionic strengths 0.005 m, 0.01 m and 0.1 m (with KNO3 as the inert electrolyte). Charge curves were analysed with a Donnan model to determine the intrinsic proton binding parameters. The concentration of the humic substance affected the charge curves more significantly at pH exceeding 6, and tended to disappear at greater concentrations. The proton binding conditional constants decreased with increasing ionic strength, this effect being more significant in the carboxylic groups with less affinity for protons. The proton binding constant of the carboxyl groups in a fulvic acid was one order of magnitude less than the value for the corresponding humic acid, whereas for the phenolic groups the values for both fractions were similar. The total content of acid groups was approximately 2 mol kg−1 greater in the fulvic fraction than in the humic fraction. Both humic fractions from the lower horizon contained more acid groups than those from the upper horizon, mainly because the content of carboxyl groups increases with soil depth. Therefore, the humic substances in the lower horizon of the peat will be more negatively charged, which will affect their solubility and the binding of metal ions.
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  • 8
    ISSN: 1365-2958
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Biology , Medicine
    Notes: Bacterial autolysins are endogenous enzymes that specifically cleave covalent bonds in the cell wall. These enzymes show both substrate and bond specificities. The former is related to their interaction with the insoluble substrate whereas the latter determine their site of action. The bond specificity allows their classification as muramidases (lysozymes), glucosaminldases, amidases, and endopeptidases. To demonstrate that the autolysin (LYC muramidase) of Clostridium acetobutylicum ATCC824 presents a domainal organization, a chimeric gene (clc) containing the regions coding for the catalytic domain of the LYC muramidase and the choline-binding domain of the pneumococcal phage CPL1 muramidase has been constructed by in vitro recombination of the corresponding gene fragments. This chimeric construction codes for a choline-binding protein (CLC) that has been purified using affinity chromatography on DEAE-cellulose. Several biochemical tests demonstrate that this rearrangement of domains has generated an enzyme with a choline-dependent muramidase activity on pneumococcal cell walls. Since the parental LYC muramidase was cholineindependent and unable to degrade pneumococcal cell walls, the formation of this active chimeric enzyme by exchanging protein domains between two enzymes that specifically hydrolyse cell walls of bacteria belonging to different genera shows that a switch on substrate specificity has been achieved. The chimeric CLC muramidase behaved as an autolytic enzyme when it was adsorbed onto a live autolysin-defective mutant of Streptococcus pneumoniae. The construction described here provides experimental support for the theory of modular evolution which assumes that novel proteins have evolved by the assembly of preexisting polypeptide units.
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    Oxford, UK; Malden, USA : Blackwell Science Ltd
    Journal of fish biology 67 (2005), S. 0 
    ISSN: 1095-8649
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Biology
    Notes: An analysis was made of the associations with local habitat features of barbels (Barbus sp.) of a Mediterranean river basin. The analysis was based on the presence data from sampling the upper, middle, and lower reaches of 31 rivers in the middle Guadiana River basin (south-west Spain). Numerous local habitat variables were determined, including the river's size and substratum, physicochemical variables of water, and the aquatic and riparian vegetation. For each species, a univariate analysis was performed using preference indices, and logistic regression was used to construct a parsimonious multivariate model and Gaussian response models with the most influential variables, quantifying the species’ limits of tolerance. Distinct habitat associations for every species were obtained, mainly relating Barbus comiza to the larger habitats and higher water levels, Barbus microcephalus to the maintenance of lotic conditions and Barbus sclateri to more fluctuating rivers. Barbus steindachneri showed a different habitat relationship from that of the genetically almost identical B. comiza. Cover played a significant role in all but B. comiza.
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  • 10
    Electronic Resource
    Electronic Resource
    s.l. ; Stafa-Zurich, Switzerland
    Materials science forum Vol. 105-110 (Jan. 1992), p. 1597-1600 
    ISSN: 1662-9752
    Source: Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
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