http://forge.cesga.es/projects/tsscds

Unraveling the mechanisms of chemical reactions lies at the heart of chemistry. The traditional approach to obtain reaction mechanisms from the computational side is to use chemical intuition. However, that approach can lead to an incomplete picture of the chemical problem at hand, which might be a major drawback if we fail to optimize kinetically-relevant structures.

On the other hand, computational studies of chemical reaction mechanisms often lack kinetic information, which is, many times, the only kind of results provided in the experiments. For that reason, it is crucial to develop theoretical models and methods to carry out kinetic calculations routinely.

Our computer program was designed to deal with the above problem with minimal human intervention. Starting from a given structure of our system or even from its chemical formula, tsscds2018 builds the reaction network by running accelerated direct dynamics simulations, which are analysed with tools from Graph Theory. The obtained network of minima and transition states is fed into a Kinetic Monte Carlo simulator to provide populations of all chemical species as a function of time, for the desired experimental conditions.