Publications
- Design of Atomic Ordering in Mo2Nb2C3Tx MXenes for Hydrogen Evolution Electrocatalysis
- High-throughput density functional theory screening of double transition metal MXene precursors
- How accurate is density functional theory at high pressures?
- Discovery of new high-pressure phases – integrating high-throughput DFT simulations, graph neural networks, and active learning
- Thermodynamic fidelity of generative models for Ising system