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.
SCAKS-Hub: A flask-powered web app for micro-kinetics analysis
Redox flow battery electrochemical cycling models in Python
⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data
FireCat
Automated microkinetic analysis of interconnected catalytic cycles from DFT outputs: apparent activation energy, degree of rate control and catalyst speciation (ACS Catal. 2025)
Code and evidence: process economics reorder catalyst rankings across computed and published catalysts (NH3 synthesis, CO2-to-methanol, Au/TiO2 control), with an agent that extracts literature data and runs the full chain
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.
Matlab scripts for simulating CO oxidation on copper
Bayesian correction to DFT energetics for CO oxidation microkinetics
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