Chemical Data Visualisation TRIZ Cases
- Distributed Ledger Chemical Disclosure for Restricted Substance Updates
Automated ledger-based disclosure checks new restricted substances across supply chains, cutting manual compliance effort and response time.
- Automated Active-Space Selection From Molecular Orbital Occupancy Data
Molecular-orbital occupancy data identifies relevant active-space orbitals, reducing subjective judgment while improving quantum calculation efficiency.
- Quantum Chemical Active Space Selection from Orbital Occupancy Data
Subjective HOMO/LUMO active-space choices can trade calculation cost against accuracy; PCA selects significant orbitals from occupancy data.