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  • 1
    Electronic Resource
    Electronic Resource
    On the convergence of FPT-DFT calculations of the Fermi contact contribution to NMR coupling constants (2000)
    Springer
    Theoretical chemistry accounts 105 (2000), S. 165-168 
    Details
    ISSN: 1432-2234
    Keywords: Key words: NMR couplings ; Fermi contact ; FPT ; DFT ; Ab initio
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. Calculations of the Fermi contact term of NMR couplings, JFC(MN), using a single FC perturbation within the Finite Perturbation Theory-DFT frameworks are only reliable if they do not depend either on a) the size of the perturbation, and b) whether the perturbation is placed at the site of the M or N nucleus. In this short communication these two points are addressed by studying the 1JFC(MN) and 2JFC(MN) linear response behavior in a set of small molecules. It is shown how such a linearity depends on the size of the finite perturbation, the basis set employed, and the chosen nucleus site. The dependence of SCF convergence requirements on the size of the perturbation is also discussed. Calculations are carried out employing the B3LYP and B3PW91 hybrid functionals and results are compared with both state-of-the-art calculations and experimental values.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140000198
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  • 2
    Electronic Resource
    Electronic Resource
    A Comparison of Psychological Functioning in Women at Different Stages of In Vitro Fertilization Treatment Using the Mean Affect Adjective Check List (2000)
    Springer
    Journal of assisted reproduction and genetics 17 (2000), S. 553-556 
    Details
    ISSN: 1573-7330
    Keywords: in vitro fertilization ; Mean Affect Adjective Check List (MAACL) ; anxiety ; psychological stress
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Purpose: The objectives were to identify the stage/s of IVF treatment where a woman is most vulnerable to psychological stress, and to assess the Mean Affect Adjective Check List (MAACL) as a measure of psychological functioning during IVF treatment, which has hitherto not been reported. Methods: Thirty-seven women undergoing IVF treatment according to the long protocol of controlled ovarian stimulation completed the MAACL questionnaire at the following stages: (a) before treatment (visit 1), (b) before embryo transfer (visit 2), and (c) before pregnancy test (visit 3). Results: Apart from anxiety scores for visit 2, the hostility, depression, and state anxiety scores for visit 3 were higher than the corresponding scores for visits 1 and 2 (P 〈 0.001). Anxiety scores for visits 2 and 3 were similar. Conclusions: Psychological counseling should be targeted at women after embryo transfer and leading up to the pregnancy test. The MAACL is a useful method for measuring psychological stress in women during IVF treatment.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1026429712794
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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