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Theory & Computation

Advance computational capabilities and develop predictive models/simulations to further our understanding of the physical, structural, and chemical nature of nanomaterials and reactions, and integrate AI/ML methods into experimental platforms to enhance data analytics, efficiency, and the drive toward automation.

This section encompasses the following research groups:

Data NanoAnalyticsIntegrates edge computing and AI/ML methods into instrumentation and materials synthesis platforms to accelerate the pace of discovery.

Nanomaterials Theory InstituteProvides and advances capabilities for theory and high- performance simulation to enable fundamental understanding of physical and chemical properties of nanoscale materials and soft matter.



Theory and Computation Section Head, Center for Nanophase Materials Sciences
Bobby G. Sumpter