Author Organization: Max Planck Institute for Chemistry
Study Type: simulation/modelling
Keyword Term: Chemical Kinetics
Publication Year: 2023
Keyword Term: Multiphase Chemistry
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Mar 22, 2024
Krueger, Matteo; Berkemeier, Thomas, 2023, "Code and data for the manuscript 'A numerical compass for experiment design in chemical kinetics and molecular property estimation'", https://doi.org/10.17617/3.D5PCQK, Edmond, V3
The numerical compass (NC) method integrates kinetic models, global optimization, ensemble methods, and machine learning to identify experimental conditions with the greatest potential to constrain kinetic parameters. The approach is based on the quantification of model output va... |