Aus dem Streubild der Kleinwinkelstreuung kann im Allgemeinen, die die Streuvertei-lung erzeugende Struktur nicht eindeutig rekonstruiert werden. Die Ursache dafür wird erörtert und die damit verbundenen Einschränkungen bei der rechnerischen Auswertung der Streukurven an Beispielen veranschaulicht. Dies geschieht an Streukurven, die mit bekannten Größenverteilungen berechnet wurden. Weiterhin wird untersucht, welche Fit- Ansätze sich zur Auswertung der Kleinwinkelstreuexperimente am besten eignen. Als Fit- Ansätze wurden Reihenentwicklungen nach Trigonometrischen- und Polynomfunkti-onen und eine theoretisch motivierte Funktion verwendet. Neben dem entscheidenden Vergleich mit der Streukurve der Ausgangsfunktion werden die Ergebnisse auch den Rechnungen gegenübergestellt, die mit der weit verbreiteten Glatter- Methode erzielt werden.

Thesis (M. Phil.)--University of Hong Kong, 2010. / Includes bibliographical references (leaves 64-67). Also available in print.

Thesis (M.S.)--Mississippi State University. Department of Geosciences. / Title from title screen. Includes bibliographical references.

Thesis (M. Phil.)--University of Hong Kong, 2010. / Includes bibliographical references (leaves 64-67). Also available online.

Thesis (Ph. D.)--Oregon State University, 2010. / Printout. Includes bibliographical references (leaves 155-180). Also available on the World Wide Web.

Thesis (Ph. D.)--University of Washington, 2004. / Vita. Includes bibliographical references (leaves 138-149).

Diss. (sammanfattning) Stockholm : Karolinska institutet, 2010. / Härtill 4 uppsatser.

Thesis (M. Sc.)--University of Alberta, 2009. / Title from pdf file main screen (viewed on Dec. 11, 2009). "A thesis submitted to the Faculty of Graduate Studies and Research in partial fulfillment of the requirements for the degree of Master of Science in Statistics, Department of Mathematical and Statistical Sciences, University of Alberta." Includes bibliographical references.

Computational methods are very useful tools in the study of enzymatic reactions, as they can provide a detailed understanding of reaction mechanisms and the sources of various selectivities. In this thesis, density functional theory has been employed to examine four different enzymes of potential importance for biocatalytic applications. The enzymes considered are limonene epoxide hydrolase, soluble epoxide hydrolase, arylmalonate decarboxylase and phenolic acid decarboxylase. Besides the reaction mechanisms, the enantioselectivities in three of these enzymes have also been investigated in detail. In all studies, quite large quantum chemical cluster models of the active sites have been used. In particular, the models have to account for the chiral environment of the active site in order to reproduce and rationalize the experimentally observed selectivities. For both epoxide hydrolases, the calculated enantioselectivities are in good agreement with experiments. In addition, explanations for the change in stereochemical outcome for the mutants of limonene epoxide hydrolase, and for the observed enantioconvergency in the soluble epoxide hydrolase are presented. The reaction mechanisms of the two decarboxylases are found to involve the formation of an enediolate- or a quinone methide intermediate, supporting thus the main features of the proposed mechanisms in both cases. For arylmalonate decarboxylase, an explanation for the observed enantioselectivity is also presented. In addition to the obtained chemical insights, the results presented in this thesis demonstrate that the quantum chemical cluster approach is indeed a valuable tool in the field of asymmetric biocatalysis. / <p>At the time of the doctoral defense, the following papers were unpublished and had a status as follows: Paper 3: Manuscript. Paper 4: Manuscript.</p><p> </p>

No description available.