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Computational Engineering of Materials

Welcome to the Wang Materials Group at the University of Texas at Austin!

Our group utilizes and deploys computational methods to engineer the electronic, transport, and optical properties of materials in energy sustainability technologies. Enabled by high-performance computing (HPC), we seek to elucidate and predict the materials properties at the microscopic level using first-principles calculations, drive the exploration of novel materials platforms, and create strategies that directly couple to/guide experiments. In particular, we look to understand and harness defects in materials for electronic and optical devices. Research in the group is highly interdisciplinary and draws upon fields such as chemical engineering, materials science, and solid-state physics.

Current research is focused on applications in catalysis, energy conversion, and next-generation computing applications.

Throughout our research and teaching efforts, we strive to create and foster a diverse, equitable, and inclusive environment.

To know more, visit us in one of our weekly group meetings or peruse through our group wiki.


Group Wiki

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Our Research


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We study extended semiconductor systems involved in catalysis and next-generation computing technologies. We currently are thinking about: 1) transition metal oxide electrocatalysts, 2) semiconductor-aqueous interfaces, and 3) low-dimensional materials in next-generation computing technologies.

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Our Publications


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View recent and past publications. Listed in reverse chronological order.

Image credit: Peter Allen

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Group News


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An archive of news related to our research, our team, and the campus. 

Find out what has been happening in the group.

Past Projects Gallery

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