This review is concerned with the theoretical and computational modeling of bimolecular
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …

Great success has been achieved in the modeling of gas-surface elementary processes by
the use of the Born-Oppenheimer approximation. However, in metal surfaces low energy …

The first book dedicated to this new and powerful computational method begins with a
comprehensive description of MCTDH and its theoretical background. There then follows 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 …

Direct seawater electrolysis provides a grand blueprint for green hydrogen (H2) technology,
while the high energy consumption has severely hindered its industrialization. Herein, a …

Ab initio molecular dynamics (AIMD) simulations enable the accurate description of reactive
molecule–surface scattering especially if energy transfer involving surface phonons is …

We quantitatively evaluate the contribution of electron-hole pair excitations to the reactive
dynamics of H 2 on Cu (110) and N 2 on W (110), including the six dimensionality of the …

Ammonia is well-known as a hydrogen carrier owing to its high hydrogen capacity (17.8
wt%). However, the toxicity and the high storage pressure limit the application of ammonia …

Understanding polar molecule dynamics on bimetallic surfaces, especially electropositivity
and electronegativity, remains a challenge. Here, we report the reactivity of HCl on a …

We study the dynamics of transient hot H atoms on Pd (100) that originated from dissociative
adsorption of H 2. The methodology developed here, denoted AIMDEF, consists of ab initio …