Screen 500 catalyst candidates in hours, not months
Rank transition metal complexes, surface binding energies, and ligand modifications by DFT-accurate activation energy before committing to a single synthesis.
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From ligand library to synthesis targets in four computational steps
Define Metal Center + Ligand Space
Enumerate candidate catalyst structures: metal (Pd, Ru, Ir, Rh, Ni, Fe), oxidation states, coordination geometry, and ligand library. SMILES generation from template parameterization.
Submit DFT Screening Batch
500 catalyst + substrate complexes screened at B3LYP/6-311G++. Geometry optimization, transition state for key elementary step (e.g. oxidative addition, C-H activation).
Rank by Activation Energy
Results sorted by ΔG‡. Apply secondary filters: endothermicity, selectivity proxy (competing pathway ratio), catalyst stability (binding energy check).
Route Top Candidates to Synthesis
Down-select to 10–20 synthesis targets. Generate purchase lists. Formal synthesis priorities backed by quantitative computational justification.
What a catalyst screening batch returns
Each candidate returns a full energy profile for the target elementary step. Results include activation energy, reaction energy, Gibbs free energy at 298 K, and computed stability metrics — all sortable, filterable, and exportable.
"We ran 400 amide coupling variants in a single weekend. That would have been 6 weeks of queue time on our local HPC."
| Rank | Ligand ID | ΔG‡ (kcal/mol) | ΔGrxn |
|---|---|---|---|
| 1 | XPhos-Pd-G3 | 12.4 | −18.2 |
| 2 | RuPhos-Pd-G3 | 13.1 | −17.6 |
| 3 | SPhos-Pd-G4 | 14.7 | −12.3 |
| 4 | BINAP-Pd | 18.2 | −9.8 |
| 5 | dppb-Pd | 19.5 | −15.1 |