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
- Cyber-Enabled Simulations in Nanoscale Science and Engineering
- Sim2Ls: FAIR simulation workflows and data
- 2D rare-earth metal carbides (MXenes) Mo2NdC2T2 electronic structure and magnetic properties: A DFT + U study
- Phase diagram of MgO from density-functional theory and molecular-dynamics simulations
- An Active Learning Approach for the Design of Doped LLZO Ceramic Garnets for Battery Applications
- Active learning and molecular dynamics simulations to find high melting temperature alloys
- Multi‐Task Multi‐Fidelity Learning of Properties for Energetic Materials
- Unsupervised Learning-Based Multiscale Model of Thermochemistry in 1,3,5-Trinitro-1,3,5-triazinane (RDX)
- Neural network reactive force field for C, H, N, and O systems
- Mapping microstructure to shock-induced temperature fields using deep learning