New Preprint on Oxygen-Vacancy Trends in Main-Group Oxides
Manish Kumar’s manuscript “Periodic Trends in Oxygen Vacancy Formation Energies Across Binary Main-Group Metal Oxides” has been submitted for publication, an...
Recent News
Oxygen-Vacancy Perovskite Paper Accepted in Journal of Materials Chemistry A
Manish Kumar’s paper “Local B-Site Chemistry Controls Oxygen-Vacancy Energetics in Ca–Ce–Ti–Mn Perovskites for Thermochemical Hydrogen Production” has been a...
Active Learning Paper Accepted at the NeurIPS 2026 AI4Mat Workshop
Our paper “Accelerating Materials Discovery with Active Thermodynamic Surface Shape Mapping” has been accepted at the AI for Accelerated Materials Design (AI...
NAIRR Pilot Start-Up Award for Nested Sampling Selection of Fine-Tuning Data
Our project “Nested Sampling Selection of Fine-Tuning Data for Foundation Interatomic Potentials” has received a Start-Up award from the National Artificial ...
Manganese Sulfide Nanocrystal Paper Accepted in npj Computational Materials
Junchi Chen’s paper “Equilibrium Thermochemistry and Crystallographic Morphology of Manganese Sulfide Nanocrystals” has been accepted for publication in npj ...