About Our Group
We are a theoretical and computational chemistry research group in the Department of
Chemistry at
Kansas State
University 
. Our research group develops and advances multiscale
simulation methodologies by integrating quantum chemistry, molecular simulations, and machine
learning.
This synergistic framework enables accurate and efficient modeling of chemical reactivity in condensed phases and materials. Leveraging these approaches, we are interested in investigating unique chemistries and reactivities central to challenges in atmospheric science, catalysis, and energy research.
Latest News
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Oct 19, 2026
Our paper, “Halide Identity Shapes Ion Pairing and Solvent Dynamics in Aqueous Lithium Halide Electrolytes,” has been accepted in The Journal of Physical Chemistry Letters!
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Jan 10, 2026
We’re happy to welcome Dr. Subhajit Acharya to the group as a postdoctoral researcher!
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Nov 15, 2025
We’re happy to welcome our new group member, Dilshan Karunachandra, who has joined us as a graduate student!
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Aug 17, 2025
Our research group has officially started in the K-State Department of Chemistry.