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 …

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 …

Accurate barriers for rate controlling elementary reactions on metal surfaces are key to
understanding, controlling, and predicting the rate of heterogeneously catalyzed processes …

ABSTRACT The Time Dependent Discrete Variable Representation (TDDVR) method was
initiated by Adhikari and Billing considering time dependent Gauss-Hermite basis functions …

The dissociative chemisorption of methane on metal surfaces is of great practical and
fundamental interest. Not only is it the rate-limiting step in the steam re-forming of natural …

An accurate description of reactive scattering of molecules on metal surfaces often requires
the modeling of energy transfer between the molecule and the surface phonons. Although …

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

At present, molecular dynamics with electronic friction (MDEF) is the workhorse model to go
beyond the Born–Oppenheimer approximation in modeling dynamics of molecules at metal …

Water dissociation is the rate-determining step (RDS) in the industrially important water gas
shift (WGS) reaction. Low temperature Cu catalysts are limited by a higher barrier to …

Being able to calculate reaction barrier heights to within chemical accuracy (errors< 1
kcal/mol) is crucial to the accurate modeling of chemical reactions. Although accurate …