Reaction Mechanism Generator (RMG)
This branch has been retired!
This 'cat' branch for the heterogeneous catalysis version of RMG called, for a while, RMG-Cat, has been retired. On 25th April 2019, it was merged into the 'master' branch of the official RMG over here. On this date, the two branches are exactly equivalent. Development will continue there.
Description
This repository contains the Python version of Reaction Mechanism Generator (RMG), a tool for automatically generating chemical reaction mechanisms for modeling reaction systems including pyrolysis, combustion, atmospheric science, and more.
RMG-Py is mostly a product of
- Professor William H. Green's research group at the Massachusetts Institute of Technology
- Professor Richard H. West's research group at Northeastern University.
This version for heterogeneous catalysis was the result of efforts by
The first release of RMG-Cat was described in Automatic Generation of Microkinetic Mechanisms for Heterogeneous Catalysis C. Franklin Goldsmith and Richard H. West The Journal of Physical Chemistry C 2017 121 (18), 9970-9981 https://doi.org/10.1021/acs.jpcc.7b02133
