Cluster Models for Pharmaceutical Adsorption in Cation-Exchanged Zeolites

A 55.9 KB ZIP archive of cluster models extracted from DFT-optimized periodic structures. The data supports two studies published in 2025 in the Journal of Physical Chemistry C and on ChemRxiv. It contains models of FAU-type zeolites with exchanged metal cations and guest molecules like 5-fluorouracil, carbamazepine, caffeine, mercaptopurine, and nicotine.

Use Cases

• Benchmarking DFT calculation accuracy based on cluster models of guest molecules in zeolites.
• Training machine learning interatomic potentials based on structures of cation-exchanged FAU zeolites.
• Studying adsorption interactions based on models containing pharmaceuticals like 5-fluorouracil and carbamazepine.

Strengths

• Data is directly associated with two peer-reviewed/preprint studies, providing documented context.
• Models include a range of guest molecules (5-FU, CBZ, CAF, MCTP, NCT) and different exchanged metal cations.
• File size is 55.9 KB, indicating a focused and likely manageable collection.

Limitations

• Description metadata is limited; actual data quality requires manual inspection after download.
• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.

Provenance

Source

figshare

Collection Method

Cluster models extracted from DFT-optimized periodic structures as described in the associated publications.

Freshness

Last updated 2026-06-04 11:40:30; freshness should be verified.