Recent advances in nucleation dynamics and molecular simulations have considerably refined our understanding of phase transition mechanisms. At its core, nucleation involves the spontaneous formation ...

Sandia National Laboratories announced today a new speed record in molecular dynamics simulation. A collaborative research team ran simulations using the Cerebras Wafer Scale Engine (WSE) processor ...

Scientists have identified and demonstrated a method to process a plant-based material called nanocellulose that reduced energy needs by a whopping 21%, using simulations on the lab's supercomputers ...

CP2K is a widely used open-source package for atomic and molecular simulations, including AI training data. A new overview ...

One of the most frequently asked questions about quantum computers is a simple one: When will they be useful? If you talk to people in the field, you’ll generally get a response in the form of another ...

Researchers have made a meaningful advance in the simulation of molecular electron transfer -- a fundamental process underpinning countless physical, chemical and biological processes. The study ...

Professor Jiawen Chen and Associate Researcher Yan Wang from South China Normal University, in collaboration with Professor ...

Molten carbon can crystallize into diamond or graphite, but it has been difficult to study this process. New simulations show that graphite can sometimes "hijack" the pathway that would lead to ...

Over the past decade, structural biology has been profoundly transformed by advances in computational power, algorithmic ...