Moving beyond the six-atomic benchmark systems, we discuss new age and future of first-principles reaction dynamics, which investigates complex, multichannel chemical reactions. We describe methodology starting from ab initio characterization stationary points, followed by full-dimensional potential energy surface (PES) developments dynamics computations. highlight our composite approach provid...

We consider the dynamics of chemical reaction networks under the assumption of mass-action kinetics. We show that there exist reaction networks R for which the reaction rate constants are not uniquely identifiable, even if we are given complete information on the dynamics of concentrations for all chemical species of R. Also, we show that there exist reaction networks R1 6= R2 such that their d...

A fundamental issue in the field of reaction dynamics is the inclusion of the quantum mechanical (QM) effects such as zero point energy (ZPE) and tunneling in molecular dynamics simulations, and in particular in the calculation of chemical reaction rates. In this work we study the chemical reaction between a muonium atom and a hydrogen molecule. The recently developed ring polymer molecular dyn...

Efficient sampling in both configuration and trajectory spaces, combined with mechanism analyses via data mining, allows a systematic investigation of the thermodynamics, kinetics, and molecular-detailed dynamics of chemical reactions in solution. Through a Bayesian learning algorithm, the reaction coordinate(s) of a (retro-)Claisen rearrangement in bulk water was variationally optimized. The b...