Beyond bond distances: a purely geometrical descriptor correlating with covalency-related bonding terms

2026/01/01 by Jorge Pardos, Jorge Gonzalo, P. Merino +1 · 1 voice
Chemistry · Computer Science · Materials Science · #Crystallography and molecular interactions #Computational Drug Discovery Methods #Machine Learning in Materials Science

paper · pdf · doi:10.1039/d5dt02699g

openalex publication_date 2026/01/01 · openalex created_date 2026/02/17 · openalex updated_date 2026/07/22

Abstract

in ALMO-EDA, DDEC6 bond orders, and 3c-4e bonding percentages. In all cases, it outperforms bare interatomic distances, transforming scattered trends into linear relationships. The penetration index thus offers a robust, low-cost, and transferable structural metric that correlates with covalency-related bonding terms for both covalent and noncovalent interactions.

Citations

• Bond order and valence indices: A personal account

Discussions

• In this recent paper, authors introduce a new geometrical descriptor for covalency. They use Q-Chem's EDA, a well-established descriptor for covalency, as a point of comparison for their new metric. d [bsky, 1 points, 0 comments]

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