A classical potential-based framework for modeling mechanochemical reactivity <i>via</i> molecular distortion: demonstration for a Diels–Alder reaction
Atomistic simulations enhanced to capture force-induced distortion of reactant species enable exploration of how macroscopic stress states affect mechanochemical reactivity.
Authors
- Ashlie Martini (ORCID: https://orcid.org/0000-0003-2017-6081)
- Robert W. Carpick (ORCID: https://orcid.org/0000-0002-3235-3156)
- Sourabh Kumar (ORCID: https://orcid.org/0000-0002-1303-2920)
Institutions
- University of California, Merced (US)
- University of Pennsylvania (US)
Publication Details
- Journal
- RSC Mechanochemistry
- Published
- 2025-10-20
- DOI
- https://doi.org/10.1039/d5mr00099h
- Citations
- 2
- Primary Topic
- Crystallography and molecular interactions
- Type
- article
- Field-Weighted Citation Impact
- 3.51
Funders
- National Science Foundation
- City University of New York
- Division of Chemistry