Abstract
Advancing mechanoresponsive materials require novel mechanophores, though clear and structured design guidelines are still emerging. In this work, we present a systematic workflow aimed at facilitating the design and discovery of new mechanophores. By integrating the classic iso-metrical CoGEF approach with our innovative iso-tensional Tension Model of Bond Activation (TMBA) simulation, the workflow described herein enables comprehensive evaluation of mechanophore candidates prior to experimental implementation, with a practical case study included for detailed illustration. This predictive capability allows computational screening, efficient identification and filtering away unexpected issues while providing valuable insights for potential structural optimization.
| Original language | English |
|---|---|
| Pages (from-to) | 1030-1039 |
| Number of pages | 10 |
| Journal | MRS Communications |
| Volume | 15 |
| Issue number | 5 |
| DOIs | |
| State | Published - Oct 2025 |
Keywords
- Activation Analysis
- Chemical Reactions
- Computation
- Machine Learning
- Organic