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Sampled structure sequences obtained, for instance, from real-time reactivityexplorations or first-principles molecular dynamics simulations containvaluable information about chemical reactivity. Eventually, such sequencesallow for the construction of reaction networks that are required for thekinetic analysis of chemical systems. For this purpose, however, the sampledinformation must be processed to obtain stable chemical structures andassociated transition states. The manual extraction of valuable informationfrom such reaction paths is straightforward but unfeasible for large andcomplex reaction networks. For real-time quantum chemistry, this impliesautomatization of the extraction and relaxation process while maintainingimmersion in the virtual chemical environment. Here, we describe an efficientpath processing scheme for the on-the-fly construction of an explorationnetwork by approximating the explored paths as continuous basis-spline curves.

Integrated Reaction Path Processing from Sampled Structure Sequences