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You can cite this package with the following information:*
- Author: Andrew J. Medford
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- Title: Micro-kinetics Module
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- Year: 2013-
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- URL: suncat.slac.stanford.edu/software/
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- Version: 0.XX (where XX corresponds to the SVN revision used)
Documentation
Descriptor based analysis is a powerful tool for understanding the trends across various catalysts. In general, the rate of a reaction over a given catalyst is a function of many parameters - reaction energies, activation barriers, thermodynamic conditions, etc. The high dimensionality of this problem makes it very difficult and expensive to solve completely and even a full solution would not give much insight into the rational design of new catalysts. The descriptor based approach seeks to determine a few "descriptors" upon which the other parameters are dependent. By doing this it is possible to reduce the dimensionality of the problem - preferably to 1 or 2 descriptors - thus greatly reducing computational efforts and simultaneously increasing the understanding of trends in catalysis.
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