New exciting publication with acknowledgements to NFDI4Cat

“Automating the Optimization of Catalytic Reaction Mechanism Parameters Using Basin-Hopping: A Proof of Concept”

Written among others by Rinu Chacko, a PhD Researcher from Karlsruhe Institute of Technology (KIT) and Prof. Dr.Olaf Deutschmann, Chair Chemical Technology – Institute for Chemical Technology and Polymer Chemistry (ITCP) at KIT.

The paper is about the global optimization algorithm Basin-Hopping which is used to automate the error-prone and time-consuming task of manually fitting of kinetic parameters for a heterogeneous catalytic system.

Two case studies from heterogeneous catalysis are used to illustrate the applicability of the algorithm to efficiently fine-tune detailed kinetic models.

Full paper can be found here.