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 …

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 …

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 …

Machine learning models for the potential energy of multi-atomic systems, such as the deep
potential (DP) model, make molecular simulations with the accuracy of quantum mechanical …

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 …

Nitrate comprises the largest fraction of fine particulate matter in China during severe haze.
Consequently, strict control of nitrogen oxides (NO x) emissions has been regarded as an …

The chemical equilibrium between self-ionized and molecular water dictates the acid–base
chemistry in aqueous solutions, yet understanding the microscopic mechanisms of water self …

Large wildfires inject smoke and biomass-burning products into the mid-latitude
stratosphere, where they destroy ozone, which protects us from ultraviolet radiation. The …

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 …

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 …