RMG-Cat version 1.0 examples for automated reaction mechanism generation of heterogeneous catalysis
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Files accompanying a manuscript describing the open-source software RMG-Cat, the version of Reaction Mechanism Generator modified for Heterogeneous Catalysis. We demonstrate its use in building a micro-kinetic model for the dry reforming of methane on nickel. Included are the input files, output files, and a Jupyter Python notebook containing all the post-processing needed to generate the figures, and the figures.
创建时间：
2024-01-31
