Being rich in hydrogen and easy to transport, ammonia is a promising hydrogen carrier.
However, a microscopic characterization of the ammonia cracking reaction is still lacking …

Density functional theory (DFT) has been a cornerstone in computational science, providing
powerful insights into structure–property relationships for molecules and materials through …

Identifying transition states—saddle points on the potential energy surface connecting
reactant and product minima—is central to predicting kinetic barriers and understanding …

Among the many catalysts suggested for ammonia decomposition, Li2NH has been shown
to be quite promising. In the recent past, we have performed extensive ab initio-quality …

Simulating catalytic reactivity under operative conditions poses a significant challenge due
to the dynamic nature of the catalysts and the high computational cost of electronic structure …

Heterogeneous catalysis plays an increasingly important role in the modern chemical
industry. The active site, as proposed by Taylor, 1 is one of the most fundamental concepts …

In the field of computational chemistry, predicting bond dissociation energies (BDEs)
presents well-known challenges, particularly due to the multireference character of reactive …

Catalytic reactions taking place in industrial processes are often performed under extreme
conditions of temperatures and pressures. A typical example is the Haber–Bosch process to …

Identifying transition states--saddle points on the potential energy surface connecting
reactant and product minima--is central to predicting kinetic barriers and understanding …