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 …

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 …

The permutation invariant polynomial-neural network (PIP-NN) method for constructing
highly accurate potential energy surfaces (PESs) for gas phase molecules is extended to …

The dissociative chemisorption of water on rigid Ni (111) is investigated using a
quasiclassical trajectory method on a nine-dimensional global potential energy surface …

The production of many bulk chemicals relies on heterogeneous catalysis. The rational
design or improvement of the required catalysts critically depends on insights into the …

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 …

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 …

We present new experimental and theoretical results for reactive scattering of dihydrogen
from Cu (100). In the new experiments, the associative desorption of H 2 is studied in a …

The concept of a potential energy surface (PES) is one of the most important concepts in
modern chemistry. A PES represents the relationship between the chemical system's energy …