The goal of catalyst characterization is to understand the structure and properties of a
catalytic material and how they ultimately affect catalytic performance. However, pitfalls in …

The field of gas‐phase chemical dynamics has developed superb experimental methods to
probe the detailed outcome of gas‐phase chemical reactions. These experiments inspired …

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 …

Autonomous computations that rely on automated reaction network elucidation algorithms
may pave the way to make computational catalysis on a par with experimental research in …

Recent studies on plasmon-assisted chemical reactions postulate that the hot electrons of
plasmon-excited nanostructures may induce a non-thermal vibrational activation of metal …

A ring polymer molecular dynamics (RPMD) method is proposed for the calculation of the
dissociative chemisorption rate coefficient on surfaces. The RPMD rate theory is capable of …

Thermal recombinative desorption rates of HD on Pd (111) and Pd (332) are reported from
transient kinetic experiments performed between 523 and 1023 K. A detailed kinetic model …

The formation of two-electron chemical bonds requires the alignment of spins. Hence, it is
well established for gas-phase reactions that changing a molecule's electronic spin state …

There is wide interest in developing accurate theories for predicting rates of chemical
reactions that occur at metal surfaces, especially for applications in industrial catalysis …

Acquiring useful knowledge about the active site (s) of a catalyst, nature of reactant–catalyst
interactions, nature of reactive intermediates, rate-determining step, reaction rate orders that …