The past decades have seen the emergence of complex screening studies to understand the relationship between molecular structures and their activities. Screening materials or processes before synthesis is necessary to accelerate the discovery of novel materials and conditions for various applications. This task poses challenges for molecular simulations, and developing automated multiscale modeling strategies can speed up the screening process. Under the ReaxPro consortium, we at SCM developed a modeling approach targeting different scales of a chemical process into a framework to use in process design from first principles. It covers electronic structure up to continuum modeling of catalytic materials and reactors. The final aim is to develop a user-friendly software platform implementing a general multiscale modeling framework. The project focuses on actively exploring chemical space using massive quantum calculations and experimental design at massive scales. Successful implementation of this workflow infrastructure could transform the catalysis industry by significantly reducing the time and expense of discovering optimal conditions and materials for a given task. This talk will briefly introduce the infrastructure developed, its current status, and the most relevant results.
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