Overview: We develop advanced chemical theory to drive breakthroughs in energy-efficient technologies and quantum materials discovery. Our group works at the intersection of theoretical chemistry, machine learning (ML), and materials science.

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Research Focus: Central to our research are theoretical chemistry frameworks and chemistry-informed ML methods that address challenges in:

• Electrification of the chemical industry and catalysis

• Design and understanding of quantum materials and quantum information science

 

We are particularly interested in predicting how geometry shapes material properties, uncovering the mechanisms of electrochemical processes, expanding the design space of quantum materials discovery, and understanding the impact of nonlocality in chemical processes.

 

Training: Group members will gain expertise in chemical theory development, computational chemistry and materials science methods (such as density functional theory and molecular dynamics), and state-of-the-art AI/ML algorithms.

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Group logo designed by Suryakanta Nath.