Metadynamics is a popular enhanced sampling algorithm for computing the free energy
landscape of rare events by using molecular dynamics simulation. Ten years ago, Tiwary …

Dynamical reweighting techniques aim to recover the correct molecular dynamics from a
simulation at a modified potential energy surface. They are important for unbiasing …

Owing to the worrying increase in carbon dioxide concentrations in the atmosphere, there is
a need to electrify fossil-fuel–powered chemical processes such as the Haber-Bosch …

Alternative approaches for producing ammonia are necessary to reduce the environmental
impact of its production. The lithium-mediated electrochemical nitrogen reduction reaction …

Ammonia is an important industrial chemical and is also being discussed as a potential
energy carrier. Electrifying ammonia synthesis could help to decarbonize the chemical …

Ammonia, a key feedstock used in various industries, has been considered a sustainable
fuel and energy storage option. However, NH3 production via the conventional Haber …

The electrochemical nitrogen reduction reaction holds great potential for ammonia
production using electricity generated from renewable energy sources and is sustainable …

Liquid metals have recently emerged as promising catalysts that can outcompete their solid
counterparts for many reactions. Although theoretical modelling is extensively used to …

We present an approach that extends the theory of targeted free energy perturbation (TFEP)
to calculate free energy differences and free energy surfaces at an accurate quantum …

In heterogeneous catalysis, free energy profiles of reactions govern the mechanisms, rates,
and equilibria. Energetics are conventionally computed using the harmonic approximation …