Computational Condensed-Phase Chemistry

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.



News

2025-03-07

Our collaborator Dr. Kangbo Li visiting and discuss manifold optimization

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2025-02-27

Bharatha’s first oral presentation (TCCS 2025)

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2025-02-27

Texas Computational Chemistry Symposium (TCCS) 2025

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2024-11-25

Welcome aboard Deepa!

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2024-11-25

Welcome aboard Teresa!

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... news archive