Catalysis - Automated Multiscale Modeling and Active Exploration of Chemical Space

Explore the cutting-edge developments in automated multiscale modeling and active exploration of chemical space for catalysis in this 40-minute conference talk. Delve into the challenges of screening materials and processes before synthesis, and discover how automated multiscale modeling strategies can accelerate the discovery of novel materials and optimal conditions. Learn about the ReaxPro consortium's innovative modeling approach, which integrates various scales of chemical processes into a comprehensive framework for process design from first principles. Gain insights into the development of a user-friendly software platform implementing this multiscale modeling framework, and understand its potential to revolutionize the catalysis industry by significantly reducing time and costs in materials discovery. Examine the infrastructure developed, its current status, and the most relevant results in this presentation from the Institute for Pure & Applied Mathematics (IPAM) workshop on Complex Scientific Workflows at Extreme Computational Scales.