TMP (C11), the phosphor-equivalent to TMA, generally behaves similarly with key features of the reaction networks being identical (Figure ). Importantly, the MBH reaction path is also identified; intermediate For both TMA (Figure ) and TMP (Figure ) we find only a single elementary reaction for MA + TMA/TMP which is indeed the expected first step of the MBH mechanism (intermediates 77 and 75, respectively). This is contrary to what we observed for ammonia and phosphine, where competing paths where found already from the first step. Also, the intermediate free energies are significantly lower for TMA/TMP. We generally find far fewer reaction paths for TMA and TMP compared to ammonia and phosphine resulting in the much simpler reaction networks (Figures and). For both TMA and TMP we find the expected MBH mechanism (Figures and). Without considering any barriers but solely based on Gibbs free energies of the intermediates, we would expect TMA and TMP to be better starting points for catalyst optimization. Here, we focus on TMA as a starting point for catalyst optimization using a genetic algorithm as done in 5.