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Welcome to the Molecular Science and Engineering Laboratory

We are a computational group in the Dave C. Swalm School of Chemical Engineering. The focus of our research is developing advanced computational tools to understand chemical and physical processes at the molecular level and design novel materials  for meeting our future energy needs in a sustainable manner. We apply principles of statistical mechanics coupled with electronic structure theory to explore processes that involve electronic rearrangement (chemical reactions, ligand binding), electronic and molecular interactions at the interface, self assembly, and molecular transport across interfaces (separations).

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Spring 2021

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September 2015

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December 2014

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October 2013

August 2013