Integrated Reaction Path Processing from Sampled Structure Sequences

Sampled structure
sequences obtained, for instance, from real-time
reactivity explorations or first-principles molecular dynamics simulations
contain valuable information about chemical reactivity. Eventually,
such sequences allow for the construction of reaction networks that
are required for the kinetic analysis of chemical systems. For this
purpose, however, the sampled information must be processed to obtain
stable chemical structures and associated transition states. The manual
extraction of valuable information from such reaction paths is straightforward
but unfeasible for large and complex reaction networks. For real-time
quantum chemistry, this implies automatization of the extraction and
relaxation process while maintaining immersion in the virtual chemical
environment. Here, we describe an efficient path processing scheme
for the on-the-fly construction of an exploration network by approximating
the explored paths as continuous basis-spline curves.