Automated exploration of reaction channels

It has been a long standing problem to know all possible structures with a given set of atoms and their conversion channels. By noting anharmonic downward distortion of potential energy surfaces, reaction channels around a structure can be discovered as energy minima on a scaled hypersphere and traced by expanding the sphere size. The scaled hypersphere search (SHS) method enables us to find reaction channels one after another to explore the global reaction route map for a given atomic constituent. This account demonstrates some applications of the SHS method to the chirality control and the hydrogen migration near the dissociation limit.