Over the past decade, about 50 potential energy surfaces (PESs) for polyatomics with 4–11
atoms and for clusters have been calculated using the permutationally invariant polynomial …

Conspectus Mode specificity is defined by the differences in reactivity due to excitations in
various reactant modes, while bond selectivity refers to selective bond breaking in a …

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 …

In this review, we survey the latest advances in theoretical understanding of bimolecular
reaction dynamics in the past decade. The remarkable recent progress in this field has been …

Dissociative chemisorption is the initial and often rate-limiting step in many heterogeneous
processes. As a result, an in-depth understanding of the reaction dynamics of such …

Although important to heterogeneous catalysis, the ability to accurately model reactions of
polyatomic molecules with metal surfaces has not kept pace with developments in gas …

There has been great progress in the development of potential energy surfaces (PESs) and
quantum dynamics calculations in the gas phase. The establishment of a fitting procedure …

This review surveys quantum scattering calculations on chemical reactions of polyatomic
molecules in the gas phase published in the last ten years. These calculations are useful …

Vibrational motions of a polyatomic molecule are multifold and can be as simple as stretches
or bends or as complex as concerted motions of many atoms. Different modes of excitation …

The bimolecular hydrogen abstraction reactions of methane with atoms have become
benchmark systems to test and extend our knowledge of polyatomic chemical reactivity. We …