Theory, computation, and simulation are foundational to modern energy research. Theoretical understanding reveals why materials and systems behave as they do, predicting performance before experiments ...

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 ...

If you've used a large language model such as ChatGPT, you've interacted with a transformer, the neural network architecture ...

AI nuclear reactor simulation just cleared a decades-long engineering hurdle: Argonne National Laboratory has embedded a ...

Computational analysis using rigidity-theory indicates that activation of the human adenosine A 2A receptor (shown here) is regulated by long-range allosteric communication pathways (highlighted in ...