Intermolecular Interactions of Large Systems: Boron Nitrides, Acenes, and Coronenes
Vladimir Fishman, Jan M. L. Martin, A. Daniel Boese · 2026
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Description
Vladimir Fishman, Jan Martin, and Daniel Boese published a 2026 chemistry paper on the weak forces between large molecules. These noncovalent interactions, attractions that do not form chemical bonds, decide how molecules pack into crystals and materials. Testing computer methods for them is usually done on pairs of small molecules.
The authors instead track how interaction energy evolves as the systems grow larger. Their new test set adds dimers of borazine, a ring molecule with strong electrostatic attraction, plus stacked pairs of acenes and coronenes, flat carbon-rich molecules. The borazine pairs behaved very differently from the earlier sandwich-shaped cases. A size-based benchmark gives chemists a harder, more realistic test of their calculation methods.
Catalog record
| CREATOR | Vladimir Fishman, Jan M. L. Martin, A. Daniel Boese |
|---|---|
| YEAR | 2026 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 49 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |