The prediction of reaction activity is a key challenge in chemistry. Here we will present a method to build reaction pathways, namely double-ended surface walking (DESW) method to build reaction pathways, as well as a method to sample possible reaction channels starting from a set of initial reactants, namely stochastic surface walking (SSW) method. Several examples are utilized to illustrate the ability of these two methods in reaction pathway exploration, such as epoxypropane hydrolysis in aqueous solution and β-D-glucopyranose decomposition. The results show that theses two methods are capable of automatic reaction pathway sampling of the systems with soft hydrogen-bonding conformations and the chemical reactions involving hard bond making/breaking.

Reaction sampling and reactivity prediction using stochastic surface walking method

251st National Meeting (2016)

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