Supporting Information for Accelerating Combustion Mechanism Discovery with Automated Uncertainty, Sensitivity, Thermodynamics, and Kinetics Calculations
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https://zenodo.org/record/13799112
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资源简介：
Supplementary material to accompany the manuscript "Accelerating Combustion Mechanism Discovery with Automated Uncertainty, Sensitivity, Thermodynamics, and Kinetics Calculations" by Sevy Harris and Richard H West.
The software (mostly Python scripts) is in autoscience_workflow.zip.
DFT results (Gaussian log files, Arkane input files, Arkane output files) for all species and reactions are in dft.zip
RMG-built detailed kinetic models are in mechanisms.zip
Additional plots and results (as described in the manuscript) are in supporting_information.pdf
创建时间：
2024-09-19
