To fill the gap between accurate (and expensive) ab initio calculations and efficient atomistic
simulations based on empirical interatomic potentials, a new class of descriptions of atomic …

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 …

DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics
simulations using machine learning potentials known as Deep Potential (DP) models. This …

Ammonia decomposition on lithium imide surfaces has been intensively investigated owing
to its potential role in a sustainable hydrogen-based economy. Here, through advanced …

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 …

Atomistic modeling of chemically reactive systems has so far relied on either expensive ab
initio methods or bond-order force fields requiring arduous parametrization. Here, we …

Whether the air–water interface decreases or increases the acidity of simple organic and
inorganic acids compared to the bulk is critically important in a broad range of environmental …

In the past two decades, machine learning potentials (MLPs) have driven significant
developments in chemical, biological, and material sciences. The construction and training …

The dissociation rate (k off) associated with ligand unbinding events from proteins is a
parameter of fundamental importance in drug design. Here we review recent major …

Atmospheric aerosols facilitate reactions between ambient gases and dissolved species.
Here, we review our efforts to interrogate the uptake of these gases and the mechanisms of …