Publications
- Design of Atomic Ordering in Mo2Nb2C3Tx MXenes for Hydrogen Evolution Electrocatalysis
- Thermodynamic fidelity of generative models for Ising system
- High-throughput density functional theory screening of double transition metal MXene precursors
- How accurate is density functional theory at high pressures?
- 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
- Parsimonious neural networks learn interpretable physical laws
- Mapping microstructure to shock-induced temperature fields using deep learning
- 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