Computational Catalysis Research Lab

Research Overview

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Our research centers on using electronic structure methods and machine learning techniques to study structure-property relationships. Considerable progress has been achieved in electronic structure calculations in the past few decades, with density functional theory being routinely applied to study a wide variety of problems. For systems in which the species has a very short lifetime or in which the environment inhibits spectroscopic methods, theoretical calculations can often be the most effective approach to gaining understanding. Ultimately, our goal is to understand the connection between a material's atomic scale structure and its macroscopic behavior as e.g. a catalyst, and to apply these principles to design better materials in-silico.