Research

Overview

Our research focuses on predicting the atomic-scale dynamics and properties of interfaces, which play a critical role in materials and devices for energy conversion, chemical transformation, and nanoscale sensing. These interfaces are often heterogeneous, formed by different phases and classes of materials (e.g., electronic and “hard” vs. dynamic and “soft”). We aim to understand the chemical, electronic, and physical processes that occur at these interfaces using theoretical and computational tools based on ab initio calculations, phenomenological models, and machine learning methods. Our goal is to use insights from our atomistic simulations to rationally design new materials with applications in energy research, circular economy, and quantum information science..

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