Accurate Computational Studies of Catalytic Reaction Mechanisms and Kinetics KU Leuven
The aim of the work will be to gain quantitative insight into catalytic reaction mechanisms using computation. One possible target system will be the Suzuki-Miyaura cross-coupling of boronates with aryl halides. Many existing experimental and computational studies have considered this reaction, but there still remain insignificant areas where improved understanding would be highly beneficial. After an extensive literature review, the ...