Theoretical Chemistry

Electronic Structure and Dynamics of Complex Chemical Systems

The field of theoretical chemistry is at an exciting stage of development. On the one hand, classical computing power has begun to reach the threshold where first-principles simulations of complex, many-atom systems can be directly compared against both experimental measurements and theoretical predictions. On the other hand, quantum computing is poised to offer profound insights into even larger and more complex systems, beyond the range of classical architectures. In the meantime, advances in data science and machine learning offer new ways to understand and interpret the massive data sets produced by modern computational and experimental techniques.

The Chemistry Theory Group at Purdue hosts research efforts in each of these core areas, with a particular emphasis on applications to electronic structure and chemical dynamics. Active areas of research include machine learning and data science (Chen and Chopra groups), Electronic Structure (Chen, Slipchenko, and Wasserman), biomolecular and exciton dynamics (Chen, Slipchenko, and Reppert).

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