Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species and reaction properties with data-driven ML models and the network simulation with microkinetic modelling.
[ICML'24] Adsorbate Placement via Conditional Denoising Diffusion
Tools supporting recent DFT electrocatalytic work in the Dr. Mike Janik group
A path constrained mode following saddle point search algorithm
A machine learning workflow for assessing the stability of Dual-Atom Catalysts with respect to aggregation.
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
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