Computational Strategy in Catalyst Design
<p>The strategy and efficacy of applying computational tools to the development of new catalytic cycles is discussed using the enantioselective palladium-catalyzed aerobic oxidation of secondary alcohols as a model case. The key interactions responsible for the unique reactivity of ((–)-sparte...
Internet
https://thesis.library.caltech.edu/2457/1/00Chapters123.pdfhttps://thesis.library.caltech.edu/2457/2/04Chapter4.pdf
https://thesis.library.caltech.edu/2457/3/05Chapter5.pdf
Nielsen, Robert J. (2005) Computational Strategy in Catalyst Design. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/60VH-AQ40. https://resolver.caltech.edu/CaltechETD:etd-06052005-221223 <https://resolver.caltech.edu/CaltechETD:etd-06052005-221223>