Dynamics has long been recognized to play an important role in heterogeneous catalytic
processes. However, until recently, it has been impossible to study their dynamical behavior …

Electrochemical N2 reduction reaction (E‐NRR) has recently gained increasing interest
within the scientific community, due to the ongoing energy crisis and pursuit of process …

In the next half-century, physical chemistry will likely undergo a profound transformation,
driven predominantly by the combination of recent advances in quantum chemistry and …

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 …

For a catalyst to be efficient and durable, it is crucial that the reaction products do not poison
the catalyst. In the case of the Haber–Bosch process, the rate-limiting step is believed to be …

In fuel cell applications, the durability of catalysts is critical for large-scale industrial
implementation. However, limited synthesis controllability and spectroscopic resolution …

In heterogeneous catalysis catalyst activation is often observed during the reaction process,
which is mostly attributed to the induction by reactants. In this work we report that surface …

While RNA appears as a good candidate for the first autocatalytic systems preceding the
emergence of modern life, the synthesis of RNA oligonucleotides without enzymes remains …

The rate constants of enzyme-catalyzed reactions (k cat) are often approximated from the
barrier height of the reactive step. We introduce an enhanced sampling QM/MM approach …

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 …