New exciting publication with acknowledgements to NFDI4Cat
"Automating the Optimization of Catalytic Reaction Mechanism Parameters Using Basin-Hopping: A Proof of Concept"
“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.