ArticleMolecular simulation2019
The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation.
Article in Molecular simulation, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 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
14 citing papers in PubMed.
- Rapid Exploration of Mixture Adsorption via Adiabatic Sampling.The journal of physical chemistry. C, Nanomaterials and interfaces · 2026Article
- Accelerating discovery of MOFs for hydrogen storage via machine learning in energy related applications.Scientific reports · 2026Article
- An automated protocol to construct flexibility parameters for classical forcefields: applications to metal-organic frameworks.RSC advances · 2024Article
- Flat-Histogram Monte Carlo Simulation of Water Adsorption in Metal-Organic Frameworks.The journal of physical chemistry. B · 2024Article
- Gas adsorption and framework flexibility of CALF-20 explored via experiments and simulations.Nature communications · 2024Article
- Temperature Extrapolation of Henry's Law Constants and the Isosteric Heat of Adsorption.The journal of physical chemistry. B · 2022Article
- Discovery of High-Performing Metal-Organic Frameworks for On-Board Methane Storage and Delivery via LNG-ANG Coupling: High-Throughput Screening, Machine Learning, and Experimental Validation.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2022Article
- Unlocking the computational design of metal-organic cages.Chemical communications (Cambridge, England) · 2022Review
- Data-Centric Architecture for Self-Driving Laboratories with Autonomous Discovery of New Nanomaterials.Nanomaterials (Basel, Switzerland) · 2021Article
- Predicting hydrogen storage in MOFs via machine learning.Patterns (New York, N.Y.) · 2021Article
- Engineering entangled photon pairs with metal-organic frameworks.Chemical science · 2021Article
- Too Many Materials and Too Many Applications: An Experimental Problem Waiting for a Computational Solution.ACS central science · 2020Review
- Article
- A collection of forcefield precursors for metal-organic frameworks.RSC advances · 2019Article
Corrections and comments
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Authors and funding
12 authors.
Funding
Abstract
Metal-organic frameworks (MOFs) are highly tuneable, extended-network, crystalline, nanoporous materials with applications in gas storage, separations, and sensing. We review how molecular models and simulations of gas adsorption in MOFs have informed the discovery of performant MOFs for methane, hydrogen, and oxygen storage, xenon, carbon dioxide, and chemical warfare agent capture, and xylene enrichment. Particularly, we highlight how large, open databases of MOF crystal structures, post-processed to enable molecular simulations, are a platform for computational materials discovery. We discuss how to orient research efforts to routinise the computational discovery of MOFs for adsorption-based engineering applications.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.