microkinetics

Automated creation and manipulation of chemical reaction networks (CRNs) in heterogeneous catalysis, powered by state-of-the-art ML evaluators and Julia-solvers for microkinetic modelling.

⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.

Redox flow battery electrochemical cycling models in Python

Microkinetic model

Physics-based microkinetic and surrogate modeling framework linking periodic DFT energetics to regime-dependent catalytic performance, apparent activation energy, and extrapolation-aware rate control analysis.

Bayesian correction to DFT energetics for CO oxidation microkinetics