ArticleThe journal of physical chemistry. C, Nanomaterials and interfaces2025
Comparing Classical and Machine Learning Force Fields for Modeling Deformation of Metal-Organic Frameworks Relevant for Direct Air Capture.
Article in The journal of physical chemistry. C, Nanomaterials and interfaces, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- A non-enantiopure HChemical science · 2026Article
- DFT-guided Lennard-Jones parametrization for accurateJournal of molecular modeling · 2026Article
- Towards accurate and scalable high-throughput MOF adsorption screening: merging classical force fields and universal machine learned interatomic potentials.Chemical science · 2026Article
- Evaluating mechanical property prediction across material classes using molecular dynamics simulations with universal machine-learned interatomic potentials.Communications chemistry · 2026Article
- Optimizing cross-domain transfer for universal machine learning interatomic potentials.Nature communications · 2026Article
- Examination of Replicate Syntheses of Metal Organic Frameworks as a Window into Reproducibility in Materials Chemistry.The journal of physical chemistry. C, Nanomaterials and interfaces · 2026Review
- Equivariant Neural Networks Reveal How Host-Guest Interactions ShapeThe journal of physical chemistry letters · 2025Article
Corrections and comments
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Authors and funding
3 authors.
Funding
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Abstract
Deformation of metal-organic frameworks (MOFs) induced by adsorbate molecules can affect adsorption properties such as capacity and selectivity, but most computational studies of MOFs assume framework rigidity to simplify calculations. Although flexible force fields (FFs) for MOFs have been parametrized for specific materials, the generality of FFs for reliably modeling adsorbate-induced deformation to accuracy nearing that of density functional theory (DFT) has not been established. This work confirms using DFT calculations that adsorbate-induced deformation can affect CO
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Registered trials
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