ArticleJournal of chemical theory and computation2025
Benchmarking Selected Density Functionals and Dispersion Corrections for MOF-5 and Its Derivatives.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
2 citing papers in PubMed.
- One-Dimensional Materials Supported in Two-Dimensional Van der Waals Metal-Organic Frameworks with Optical Anisotropy Switching via Twist-Engineering.Advanced materials (Deerfield Beach, Fla.) · 2026Article
- Elucidating the Oxygen-Activation Mechanism in Nonheme MnInorganic chemistry · 2026Article
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Authors and funding
4 authors.
Funding
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Abstract
Accurate computational predictions of metal-organic frameworks (MOFs) and their properties are crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory approaches, including semilocal, meta-GGA, and hybrid functionals with various dispersion corrections, on MOF-5 and three of its computationally predicted derivatives, analyzing structural, electronic, and vibrational properties. Our results underline the importance of explicitly treating van der Waals interactions for an accurate description of structural and vibrational properties and indicate the meta-GGA functional R2SCAN as the best balance between accuracy and efficiency for characterizing the electronic structure of these systems, in view of future high-throughput screening studies on MOFs.
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Registered trials
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