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 ...

Density functional theory (DFT) is a cornerstone tool of modern physics, chemistry, and engineering used to explore the behavior of electrons. While essential in modeling systems with many electrons, ...

Computational chemistry and materials science have long faced a core tradeoff: physics-based methods like DFT are rigorous and interpretable but too slow for large-scale screening; AI/ML models are ...

A breakthrough deterministic physics kernel delivers molecular, materials, and reaction screening across three ...