Quantum Reactivity Information

We develop computational tools to understand and predict chemical reactions in complex, dynamic environments. Our work focuses on chemistry within realistic biological and industrial settings, where molecular behavior can directly affect human health and the development of more efficient chemical processes. We combine advanced molecular simulation, machine learning, and scientific computing to make high-fidelity reaction modeling more practical and scalable. By helping researchers explore how molecules interact and react under realistic conditions, we aim to support better decisions earlier in research and development. We collaborate with scientific and industry partners while building a new generation of software for reaction-scale molecular design. Our team operates at the intersection of chemistry, physics, artificial intelligence, and scientific software engineering.