Autodesmotic reactions for general strain energy evaluation in polycyclic aromatic nanocarbons
Yang Wang · 2025
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Description
Yang Wang proposes a new way to measure strain energy in curved carbon molecules in this 2025 paper. Strain shapes how these ring-based nanocarbons hold together and react, so designers need accurate values. Older methods rely on arbitrary reference molecules, miss part of the energy balance, or demand heavy computation.
The new approach maps each strained molecule onto a single defined reference while keeping its structure intact. The reference comes from models trained on flat ring compounds. Tests on carbon belts, spirals, bowls, tubes, and ball-shaped molecules showed the method to be accurate and broad. It needs only one main calculation per molecule, which speeds up design work.
Catalog record
| CREATOR | Yang Wang |
|---|---|
| YEAR | 2025 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 66 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |