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To predict the stereoselectivity of large and flexible reaction systems, structural sampling of many transition states (TSs) is required. We used an automated search method, the artificial force induced reaction (AFIR) method, for TS sampling and found 91 syn- and 73 anti-TSs for the diastereoselective C-C bond formation step of the aqueous lanthanide-catalyzed Mukaiyama aldol reaction. Among them 11 syn- and six anti-TSs are found to contribute significantly to the diastereomeric ratio at room temperature.

Suppression of noble metal sintering is a very important approach in the development of automotive three-way catalysts. The investigation into the Pt sintering behavior revealed that the formed Pt-O-M (M: cation of oxide, i.e., cerium oxide) bond acted as an anchor to suppress the Pt sintering, and that the strength of the Pt-oxidesupport interaction was well correlated with the electron density of oxygen in the support oxide. To achieve a good balance between catalytic activity and the sintering suppression, ceria based oxide support was verified to be suitable for Pt, and zirconia based oxide support was appropriate support for Rh. Through optimizing the configuration of Pt and Rh in the catalyst, a novel three-way catalyst was developed successfully, and this catalytic activity is far superior to the conventional catalyst, but with lower noble metal content.