More than 20% of the workload on the world's 500 fastest supercomputers is spent simulating how atoms and molecules move—with applications ranging from material design to identifying drug interactions ...

What if the vast amounts of data generated by molecular dynamics simulations could be routinely shared and reused? A new €10 ...

Lithium-ion batteries (LIBs) have become an essential technology for the green economy transition, as they are widely used in portable electronics, electric vehicles, and renewable energy systems. The ...

Molecular Dynamics Simulations are grounded in classical mechanics, particularly Newton’s laws of motion, to predict how particles move within a system. The force acting on each atom is calculated ...

High-performance epoxy systems are extensively used in structural polymer‒matrix composites for aerospace vehicles. The evolution of the thermomechanical properties of these epoxies significantly ...