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 NanoAnalytics — Integrates edge computing and AI/ML methods into instrumentation and materials synthesis platforms to accelerate the pace of discovery.

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