The H(3)O(-) anion has stable and metastable structures that resemble configurations in the vicinity of the transition state for the neutral reactions OH + H(2) <--> H(2)O + H. Photoelectron spectroscopy of this anion probes the neutral reaction dynamics in the critical transition-state region. Accurate quantum dynamics calculations of the photoelectron intensity and photodissociation product e...

A reaction probability is required to calculate the rate constant of a diffusion-dominated reaction. Due to the complicated geometry and potentially high dimension of the reaction probability problem, it is usually solved by a Brownian dynamics simulation, also known as a random walk or path integral method, instead of solving the equivalent partial differential equation by a discretization met...

– Although the pattern formation on polymer gels has been considered as a result of the mechanical instability due to the volume phase transition, we found a macroscopic surface pattern formation not caused by the mechanical instability. It develops on gelation surfaces, and we consider the reaction-diffusion dynamics mainly induces a surface instability during polymerization. Random and straig...

Reaction resonances are transiently trapped quantum states along the reaction coordinate in the transition state region of a chemical reaction that could have profound effects on the dynamics of the reaction. Obtaining an accurate reaction potential that holds these reaction resonance states and eventually modeling quantitatively the reaction resonance dynamics is still a great challenge. Up to...