We review the state-of-the art in dynamics calculations on the reactive scattering of H2 from
metal surfaces, which is an important model system of an elementary reaction that is …

This review focuses on recent developments in the field of nonadiabatic molecular dynamics
(NA-MD), with particular attention given to condensed-matter systems. NA-MD simulations …

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 …

Dynamics of gas-surface reactions is of fundamental importance to various interfacial
problems. Accurate modeling of gas-surface reaction dynamics requires a globally accurate …

Energy transfer is ubiquitous during molecular collisions and reactions at gas–surface
interfaces. Of particular importance is vibrational energy transfer because of its relevance to …

The specific reaction parameter (SRP) approach to density functional theory (DFT) has
enabled a chemically accurate description of reactive scattering experiments for activated H …

The reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and
hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies …

We construct the effective Hartree potential for H 2 on Cu (111) as introduced in our earlier
work [Dutta et al., J. Chem. Phys. 154, 104103 (2021), and Dutta et al., J. Chem. Phys. 157 …

Accurately modeling heterogeneous catalysis requires accurate descriptions of rate-
controlling elementary reactions of molecules on metal surfaces, but standard density …

Surface phonons and surface temperature may have important effects on reactions of
molecules at surfaces, and at present much remains unknown about these effects. A …