The Rappe Group engages in theoretical investigation to explain and predict the properties of a broad spectrum of fascinating chemical systems, from small molecules to complex lattices.

The group’s interests cover a wide range of topics involving primarily condensed-matter theory. We employ theory, simulations, and quantum mechanical modeling to understand the physical and chemical properties of bulk, surfaces, and interfaces; ultimately, so that we may take advantage of these properties to address current needs in the field of energy, electronics, sensors, and catalysis.


Ferroelectrics • Bulk Photovoltaics • Light-Matter Interactions • Catalysis for Energy • Nanomaterials • Next-Generation Computing
• Mechanochemistry 

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