ArticleJournal of chemical theory and computation2024
A Refined Set of Universal Force Field Parameters for Some Metal Nodes in Metal-Organic Frameworks.
Article in Journal of chemical theory and computation, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed.
- Generalized Machine Learning Potentials for Predicting Low-Pressure Water Adsorption in Flexible Al-Based Metal-Organic Frameworks.Journal of chemical theory and computation · 2026Article
- Validated Reactive Force Field Quantifies MXene Interfacial Properties, Mechanics, and Thermal Transport.ACS nano · 2026Article
- DFT-guided Lennard-Jones parametrization for accurateJournal of molecular modeling · 2026Article
- Biological activity assessment of isolated flavonoid from Cordia sinensis: in vitro and in silico evaluation against idiopathic pulmonary fibrosis.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- Machine learning potential for modelling dynamic hydrogen bond networks in MOF MIL-120.Chemical science · 2026Article
- Decoding local framework dynamics in the ultra-small pore MOF MIL-120(Al) CONature communications · 2026Article
- A Transferable Force Field for Simulating Adsorption in Metal-Organic Frameworks with Open Metal Sites Based on the 12-6-4 Lennard-Jones Potential.Journal of chemical information and modeling · 2026Article
- FFLAME: a fragment-to-framework learning approach for MOF potentials.Digital discovery · 2025Article
- Adsorption and Aggregation Behavior of Si, Sn, and Cu Atoms on Carbon Nanotubes (CNTs) According to Classical Molecular Dynamics Simulations.Nanomaterials (Basel, Switzerland) · 2025Article
- Unraveling metal effects on CONature communications · 2025Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Metal-organic frameworks (MOFs) exhibit promise as porous materials for carbon capture due to their design versatility and large pore sizes. The generic force fields (e.g., UFF and Dreiding) use one universal set of Lennard-Jones parameters for each element, while MOFs have a much richer local chemical environment than those chemical environments used to fit the UFF. When MOFs contain hard-Lewis acid metals, UFF systematically overestimates CO
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Registered trials
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