A computational method is proposed in this talk for use in discovering reaction mechanisms and solving the kinetics in reactive systems. The method does not rely on either chemical intuition or assumed a priori mechanisms, and it works in a fully automated fashion. It has two components: accelerated MD simulations and a postprocessing algorithm based on Graph Theory, that selects suitable transition state (TS) guess structures. The method has been successfully employed to study the photolysis of small organic molecules, simulation of mass spectrometry experiments, the ozonolysis of pinene, van der Waals structures, and even in the study the cobalt-catalyzed hydroformylation of ethylene.

Use of chemical dynamics simulations in automated discovery of reaction mechanisms

ACS Spring Meeting 2021

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