Molecular dynamics (MD) simulations offer a robust framework for predicting diffusion coefficients by bridging microscopic particle motion with macroscopic transport properties. At the heart of these ...

Machine learning is rapidly transforming molecular dynamics simulations by enabling the construction of highly accurate interatomic potentials derived from high‐level quantum calculations. This ...

Scientists have found a way to see ultrafast molecular interactions inside liquids using an extreme laser technique once ...

Liquids and solutions may seem simple, but at the molecular level they are constantly in motion. When sugar dissolves in water, for example, each ...