Research

Site-specific chemical similarity

Transferable top-down CGMD parameterization for linear polymers (PSED)

Accelerated discovery of in-plane ordered MAX Phases (i-MAX) using HT-DFT computations and ML

Predicting the research octane Number (RON) of Gasolines Using Molecular Dynamics

From perovskite to spinel - a ML study of formation energy

Hackathon

iQuHack Quantum Computing Hackathon (Jan 27-29, 2023)

Solid-State Materials Chemistry And Data Science Hackathon (Jan 19-21, 2023)

ALCF AI Hackathon