In this Perspective we show that semiclassical methods provide a rigorous hierarchical way
to study the vibrational spectroscopy and kinetics of complex molecular systems. The time …

Conspectus Quantum mechanical methods have been well-established for the elucidation of
reaction paths of chemical processes and for the explicit dynamics of molecular systems …

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 …

The reactive singlet state of oxygen (O2) can decay to the triplet ground state nonradiatively
in the presence of a solvent. There is a controversy about whether tunnelling is involved in …

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 …

Tropolone, a 15-atom cyclic molecule, has received much interest both experimentally and
theoretically due to its H-transfer tunneling dynamics. An accurate theoretical description is …

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 …

Simulation of surface processes is a key part of computational chemistry that offers atomic-
scale insights into mechanisms of heterogeneous catalysis, diffusion dynamics, and …

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 …