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.
[ICML'24] Adsorbate Placement via Conditional Denoising Diffusion
Tools supporting recent DFT electrocatalytic work in the Dr. Mike Janik group
Multilayer Binary Classification (MLBC) framework for evaluating catalytic activity and selectivity of carbon dioxide (CO2) hydrogenation to methanol (CH3OH) systems using DFT-calculated energetic features.
A path biased minimum mode following saddle point search algorithm
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.
This App computes spin-dependent d-band centers, the spin-dependent fractional occupations, effective d-band center and Hammer-Norskov d-band center. Works for only spin-polarized surfaces
A selection of informational kinetic models as educational resources in common reaction mechanisms
OxyScreener - ML-powered catalyst support discovery
A machine learning workflow for assessing the stability of Dual-Atom Catalysts with respect to aggregation.
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