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 ...

It's hard to find a physics or chemistry teacher that doesn't use PhET Interactive Simulations, a free online science and math simulations platform founded at the University of Colorado Boulder in ...

In recent years, Non-adiabatic molecular dynamics (NAMD) has achieved remarkable success in revealing the ultrafast microscopic mechanism of excited state dynamics in complex systems where electronic ...