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cond-mat.mtrl-sci2026
Capturing Coordination Core Topology in Metal--Organic Frameworks Using Persistent Mayer Homology
Caleb Simiyu Khaemba, Chun-Long Chen, Guo-Wei Wei
Local coordination cores are critically important in metal-organic frameworks (MOFs) and polyoxometalates (POMs), as they govern the fundamental chemical and structural properties…
cond-mat.mtrl-sci2025
Commutative Algebra Modeling in Materials Science -- A Case Study on Metal-Organic Frameworks (MOFs)
Caleb Simiyu Khaemba, Hongsong Feng, Dong Chen +2
Metal-organic frameworks (MOFs) are a class of important crystalline and highly porous materials whose hierarchical geometry and chemistry hinder interpretable predictions in mater…