A computational protocol is proposed in this talk for use in discovering reaction mechanisms. The method does not rely on either chemical intuition or assumed a priori mechanisms, working in a fully automated fashion.
The pipeline consists of three steps: i) exploration of reaction mechanisms through MD simulations or chemical knowledge-based algorithms, ii) use of Graph Theory to build the reaction network, and iii) kinetics simulations. The method has been successfully employed to study combustion chemistry, cycloaddition reactions, photodissociations, organometallic catalysis, radiation damage of biological systems, simulation of mass spectrometry experiments, and astrochemistry, and a few examples will be given in this talk.
This methodology has been implemented in the open-source program AutoMeKin. 1-2
- Martínez-Núñez, E.; Barnes, G. L.; Glowacki, D. R.; Kopec, S.; Peláez, D.; Rodríguez, A.; Rodríguez-Fernández, R.; Shannon, R. J.; Stewart, J. J. P.; Tahoces, P. G.; Vazquez, S. A., AutoMeKin2021: An open-source program for automated reaction discovery. J. Comput. Chem. 2021, 42 (28), 2036-2048.
- AutoMeKin’s wiki. https://rxnkin.usc.es/index.php/AutoMeKin.