Fragment to framework: automatic fragmentation of covalent organic frameworks into building blocks for band gap analysis

2025/11/26 by Michelle Ernst, Rostislav Fedorov, Alessandro Calzolari +4 · 1 voice
Chemistry · Materials Science · #Covalent Organic Framework Applications #Metal-Organic Frameworks: Synthesis and Applications #Supramolecular Chemistry and Complexes

paper · pdf · doi:10.1039/d5qm00727e

openalex publication_date 2025/11/26 · openalex created_date 2025/11/27 · openalex updated_date 2026/08/03

Abstract

, energies of the frontier molecular orbitals) of the building blocks alone are insufficient to fully represent these materials, and the inclusion of their topological characteristics is required to engineer bespoke COFs with desired band structures.

Citations

• Software update: The ORCA program system—Version 5.0
• Using Machine Learning and Data Mining to Leverage Community Knowledge for the Engineering of Stable Metal-Organic Frameworks
• The atomic simulation environment—a Python library for working with atoms

Discussions

• Research by Ganna Gryn'ova's team. #UniversityofBern Authors introduce deCOFpose, an algorithm that systematically fragments COFs into chemically intuitive building blocks for fragment-based structur [bsky, 0 points, 0 comments]