ArticleJournal of computational chemistry2026
Tackling Orientational Isomerism in Metal-Organic Frameworks Comprising Low-Symmetry Linker Molecules via Simulated Annealing Featuring a Neural Network Potential.
Article in Journal of computational chemistry, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
The perplexing structural diversity of metal-organic frameworks (MOFs) leads to astonishing unique properties and versatile potential technological applications of this porous materials class. However, whenever the organic linker molecules in a specific MOF compound may adopt multiple spatial orientations in-between the inorganic nodes they coordinate to, a near infinite number of possible MOF configurations arises through orientational isomerism. The latter is particularly challenging to account for in computational studies. In this work, we present a novel simulated annealing (SA) approach via Monte Carlo (MC) runs to gain insights into linker molecule orientations within such compounds, at the example of the three increasingly complex MOF systems MOF-5-OH, SNU-70 and UiO-66(Zr)-NH
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