We develop first-principles theory and computation for exploring condensed-phase chemistry relevant to energy, environmental, and materials sciences. Our group also aims to provide Digital Twins to augment experiments via machine-learning force fields trained from first-principles electronic-structure theory.
2025-03-07
Our collaborator Dr. Kangbo Li visiting and discuss manifold optimization
2025-02-27
Bharatha’s first oral presentation (TCCS 2025)
2025-02-27
Texas Computational Chemistry Symposium (TCCS) 2025
2024-11-25
Welcome aboard Deepa!
2024-11-25
Welcome aboard Teresa!