Instanton theory provides a simple description of a quantum tunnelling process in terms of
an optimal tunnelling pathway. The theory is rigorously based on quantum mechanics …

Progress in the atomic-scale modeling of matter over the past decade has been tremendous.
This progress has been brought about by improvements in methods for evaluating …

This essay tells the story of the conception of the Two‐State Reactivity (TSR) notion. Since
scientific career is part of life's flow, the story blends sub‐stories of scientific colleagues and …

Atomic-scale simulations have progressed tremendously over the past decade, largely
thanks to the availability of machine-learning interatomic potentials. These potentials …

Reaction rate theory has been at the center of physical chemistry for well over one hundred
years. The evolution of the theory is not only of historical interest. Reliable and accurate …

The carbon (3 P) atom is a reactive species that, according to laboratory experiments and
theoretical calculations, condensates with interstellar ice components. This fact is of …

Since the earliest explorations of quantum mechanics, it has been a topic of great interest
that quantum tunneling allows particles to penetrate classically insurmountable barriers …

Thermally activated chemical reactions are typically understood in terms of overcoming
potential-energy barriers. However, standard rate theories break down in the presence of a …

Ab initio instanton rate theory is a computational method for rigorously including tunnelling
effects into the calculations of chemical reaction rates based on a potential-energy surface …