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The Division of Information Technology

Research Cyberinfrastructure

Andreas Heyden, Department of Chemical Engineering

Nanomaterials and Catalysis: Multiscale Modeling


Heyden Research

To enable simulations of complex systems that accurately reflect experimental observations, continued advances in modeling potential energy surfaces and statistical mechanical sampling are necessary. While studying systems relevant for catalysis, we develop new theoretical and computational tools for the investigation of these complex chemical systems. Our tool development efforts are at the interface between engineering, chemistry, and physics, and are rooted in classical, statistical, and quantum mechanics with a special focus on novel multiscale methods.