Reaction Mechanism Generator (RMG) is an automatic chemical reaction mechanism generator that constructs kinetic models composed of elementary chemical reaction steps using a general understanding of how molecules react. The aspects related to Heterogeneous Catalysis (until recently developed on a fork known as RMG-Cat) are supported by this award. RMG-Py is written in Python, with many parts using Cython for speed, and several external dependencies. Historically, RMG is predominantly used for predicting combustion of hydrocarbons, although has features and capabilities for several heteroatoms, solution phase chemistry, and most recently, heterogeneous catalysis.
“Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms.” Connie W. Gao, Joshua W. Allen, William H. Green, Richard H. West. Computer Physics Communications 203 (2016) 212-225. https://doi.org/10.1016/j.cpc.2016.02.013
"Automatic Generation of Microkinetic Mechanisms for Heterogeneous Catalysis" C. Franklin Goldsmith and Richard H. West, The Journal of Physical Chemistry C 121 (2017) (18), 9970-9981. https://doi.org/10.1021/acs.jpcc.7b02133