Application of quantum descriptors for predicting adsorption performance of starch and cyclodextrin adsorbents

- Cross-linking process conferred tunable adsorption properties to adsorbents.
- Adsorption trend predicted by DFT quantum descriptors was MDI > HDI > EPI adsorbents.
- Batch adsorption performance was in agreement with DFT predicted trend.
- Quantum descriptors showed good correlation with the adsorption capacity of the adsorbents.