The consideration of discrete variables (e.g. catalyst, ligand, solvent) in experimental self-optimization approaches remains a significant challenge. Herein we report the application new mixed variable multi-objective optimization (MVMOO) algorithm for chemical reactions. Coupling MVMOO with an automated continuous flow platform enabled identification trade-off curves different performance cri...

Calculated using a QM/MM method, the free energy profile for the conversion of 4-chlorobenzoate to 4-hydroxybenzoate catalyzed by 4-chlorobenzoyl-CoA dehalogenase indicates the existence of a stable Meisenheimer complex.