|∆ <scp> <i>μ</i> </scp> | Big Is “Not Bad”? A Quantitative Assessment
ABSTRACT We perform a thorough test of the “ big is good” principle (DMB) using double‐exchange reactions between diatomic molecules. We conclude that DMB is “not bad” at predicting whether or not a reaction will be favorable, but its performance is inferior to alternatives like the maximum hardness principle.
Authors
- Farnaz Heidar‐Zadeh (ORCID: https://orcid.org/0000-0002-2069-050X)
- Paul W. Ayers (ORCID: https://orcid.org/0000-0003-2605-3883)
- Ramón Alain Miranda‐Quintana (ORCID: https://orcid.org/0000-0003-2121-4449)
- Abdul Rahman Al Nabulsi
Institutions
- Queen's University (CA)
- University of Florida (US)
- McMaster University (CA)
Publication Details
- Journal
- International Journal of Quantum Chemistry
- Published
- 2026-07-01
- DOI
- https://doi.org/10.1002/qua.70258
- Primary Topic
- Machine Learning in Materials Science
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- National Science Foundation
- Canada Research Chairs
- Queen's University
- Alliance de recherche numérique du Canada
- Natural Sciences and Engineering Research Council of Canada