Chemical kinetics investigates the rates at which reactions occur and the factors that influence these rates, while transition state theory (TST) provides a rigorous framework for understanding the ...

Researchers developed a way to quickly calculate the transition state structure of a chemical reaction, using machine-learning models. During a chemical reaction, molecules gain energy until they ...

Barrierless unimolecular association reactions are prominent in atmospheric and combustion mechanisms but are challenging for both experiment and kinetics theory. A key datum for understanding the ...