With advances in ab initio theory, it is now possible to calculate electronic energies within
chemical (< 1 kcal/mol) accuracy. However, it is still challenging to represent faithfully a …

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 …

The mechanism on interfacial synergistic catalysis for supported metal catalysts has long
been explored and investigated in several important heterogeneous catalytic processes (eg …

Modulation of water activation is crucial to water-involved chemical reactions in
heterogeneous catalysis. Organic sulfur (COS and CS2) hydrolysis is such a typical reaction …

Water dissociation is crucial in many catalytic reactions on oxide‐supported transition‐metal
catalysts. Supported by experimental and density‐functional theory results, the effect of the …

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 …

Nonlinear optical frequency conversion is one of the most versatile methods to generate
wavelength-tunable laser light in the mid-infrared region. This spectral region is particularly …

Prealigning nonpolar reacting molecules leads to large stereodynamical effects because of
their weak steering interaction en route to the reaction barrier. However, experimental …

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

Understanding gas–surface reaction dynamics, such as the rupture and formation of bonds
in vibrationally and translationally excited ('hot') molecules, is important to provide …