Mapping complex chemical landscapes using automated reaction discovery

Chemists are the “masters of matter” – in our laboratories, we can craft life-changing drugs to treat diseases, build materials that harness the sun’s energy, and unravel the nano-machinery of life. But - out in the real world - chemistry is more messy and complex than we often admit – reactions can be derailed by side-products and impurities, catalysts can be poisoned or degraded, and external conditions such as temperature, pressure and light can steer reactivity along previously-unknown paths.

In this talk, I will highlight my team’s work in developing automated reaction discovery simulations for predicting chemistry in complex systems. I will show how we can map out complex chemical landscapes to provide a predictive `bird’s eye’ view of possible reaction outcomes. Using examples from catalysis and pyrolysis, I will show how these approaches help bridge the gap between simple computational chemistry models and `real world’ experimental observations – but also reveal remaining challenges to achieve better predictive capability.

Hosted by: Angelo Frei (angelo.frei@york.ac.uk)