Dataset of molecular dual-atom site complexes for catalysis
Ba Long Nguyen, Thor Kongstad Madsen, Vladislav Ivanistsev, Nadezda Kongi · 2026
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Description
Nguyen and co-authors present a 2026 data set of dual-atom catalysts for chemical industry research. Each catalyst pairs two neighboring metal atoms in a set frame, which lets them cooperate on reactions. Such pairs can tune how molecules stick and react. Shared, standard data are needed to compare designs fairly and train screening tools.
An automated workflow built the complexes and ran quantum chemistry calculations on each. Every entry stores the tuned structure plus shape, energy, and electronic traits. The files use a readable format from a common simulation toolkit. The workflow itself sits in a public archive. The authors aim to speed rational design of these paired-atom catalysts.
Catalog record
| CREATOR | Ba Long Nguyen, Thor Kongstad Madsen, Vladislav Ivanistsev, Nadezda Kongi |
|---|---|
| YEAR | 2026 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 19 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |