Electronically excited states of molecules are at the heart of photochemistry, photophysics,
as well as photobiology and also play a role in material science. Their theoretical description …

First-principles-based multiscale models are ever more successful in addressing the wide
range of length and time scales over which material–function relationships evolve in …

In this Perspective, we review recent advances in constructing high-fidelity potential energy
surfaces (PESs) from discrete ab initio points, using machine learning tools. Such PESs …

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 interaction of water and surfaces, at molecular level, is of critical importance for
understanding processes such as corrosion, friction, catalysis and mass transport. The …

Electronic friction is a correction to the Born-Oppenheimer approximation, whereby nuclei in
motion experience a drag in the presence of a manifold of electronic states. The notion of …

Abstract In the coldest (10–20 K) regions of the interstellar medium, the icy surfaces of
interstellar grains serve as solid-state supports for chemical reactions. Among their plausible …

Recent advances in theoretical characterization of reaction dynamics on metal surfaces are
reviewed. It is shown that the widely available density functional theory of metals and their …

Nonadiabatic effects that arise from the concerted motion of electrons and atoms at
comparable energy and time scales are omnipresent in thermal and light-driven chemistry at …

Dynamics of the dissociative chemisorption of H2 (D2) and the subsequent H*(D*) diffusion
on the Pt doped Cu (111) surface are investigated using both quasi-classical trajectory …