Atomic Precision
Utilization of Density Functional Theory (DFT) and Neural Network Potentials to decode active sites on heterogeneous surfaces.
Kinetic Insights
Resolving reaction path energetics and Transition States using massively parallelized HPC workloads.
Scalable Storage
Handling multi-petabyte trajectory data on NVMe-accelerated file systems for seamless analysis and training.
Workflow Logic
| Phase | Action | Outcome |
|---|---|---|
| Screening | Genetic Algorithms for stable facet identification. | Optimized Active Site Motifs |
| Calculation | Nudged Elastic Band (NEB) method via GPU-Clusters. | Detailed Energy Landscapes |
| Validation | Integration of solvent effects and deactivation patterns. | Industrial Catalyst Longevity |