After more than 70 years since their discovery, Criegee intermediates (CIs) are back at the
forefront of modern chemistry of short‐lived reactive intermediates. They play an important …

The field of gas‐phase chemical dynamics has developed superb experimental methods to
probe the detailed outcome of gas‐phase chemical reactions. These experiments inspired …

We review the state-of-the-art in the theory of dissociative chemisorption (DC) of small gas
phase molecules on metal surfaces, which is important to modeling heterogeneous catalysis …

The dream of theoretical surface chemistry is to predict the outcome of reactions in order to
find the ideal catalyst for a certain application. Having a working ab initio theory in hand …

Electron transfer from a metal surface to a molecule is very important at the gas–surface
interface, which can lead to electron-mediated energy transfer during molecular scattering …

Accurate description of nonadiabatic dynamics of molecules at metal surfaces involving
electron transfer has been a long-standing challenge for theory. Here, we tackle this …

Mixed quantum-classical (MQC) methods for simulating the dynamics of molecules at metal
surfaces have the potential to accurately and efficiently provide mechanistic insight into …

Recent state-to-state experiments of methane scattering from Ni (111) and graphene-
covered Ni (111) combined with quantum mechanical simulations suggest an intriguing …

Nonadiabatic interaction of adsorbate nuclear motion with the continuum of electronic states
is known to affect the dynamics of chemical reactions at metal surfaces. A large body of work …

Hot electron transfer to unoccupied molecular orbitals is the most popularized mechanism
for plasmon enhanced photocatalytic reactions, while a few reactions have been attributed …