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Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…
The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…
Metal-organic frameworks (MOFs) are highly porous and versatile materials studied extensively for applications such as carbon capture and water harvesting. However, computing phonon-mediated properties in MOFs, like thermal expansion and…
Metal-organic frameworks (MOFs) are nanoporous compounds composed of metal ions and organic linkers. MOFs play an important role in industrial applications such as gas separation, gas purification, and electrolytic catalysis. Important MOF…
The discovery of Metal-Organic Frameworks (MOFs) with application-specific properties remains a central challenge in materials chemistry, owing to the immense size and complexity of their structural design space. Conventional computational…
Machine learning force fields (MLFFs), which employ neural networks to map atomic structures to system energies, effectively combine the high accuracy of first-principles calculation with the computational efficiency of empirical force…
Identifying optimal synthesis conditions for metal-organic frameworks (MOFs) is a major challenge that can serve as a bottleneck for new materials discovery and development. Trial-and-error approach that relies on a chemist's intuition and…
Metal-organic frameworks (MOFs) are a family of materials that have high porosity and structural tunability and hold great potential in various applications, many of which requiring a proper understanding of the thermal transport…
Metal-organic frameworks (MOFs) have been widely investigated for challenging catalytic transformations due to their well-defined structures and high degree of synthetic tunability. These features, at least in principle, make MOFs ideally…
Metal-organic frameworks (MOFs) have emerged as promising materials for various applications due to their unique structural properties and versatile functionalities. This study presents a comprehensive investigation of machine learning…
Metal-Organic Frameworks (MOFs) are materials with a high degree of porosity that can be used for applications in energy storage, water desalination, gas storage, and gas separation. However, the chemical space of MOFs is close to an…
Metal-organic frameworks (MOFs) are promising materials for methane capture due to their high surface area and tunable properties. Metal substitution represents a powerful strategy to enhance MOF performance, yet systematic exploration of…
High-throughput screening of large hypothetical databases of metal-organic frameworks (MOFs) can uncover new materials, but their stability in real-world applications is often unknown. We leverage community knowledge and machine learning…
Data-driven materials design often encounters challenges where systems require or possess qualitative (categorical) information. Metal-organic frameworks (MOFs) are an example of such material systems. The representation of MOFs through…
In this introductory review, we give an overview of the computational chemistry methods commonly used in the field of metal-organic frameworks (MOFs), to describe or predict the structures themselves and characterize their various…
Metal-organic frameworks (MOFs) are a highly tunable class of crystalline materials where metal atoms or clusters are connected by organic linkers. They offer a versatile platform for exploring quantum phenomena such as entangled magnetism,…
Metal-organic frameworks (MOFs) are a class of crystalline materials with promising applications in many areas such as carbon capture and drug delivery. In this work, we introduce MOFFlow, the first deep generative model tailored for MOF…
Metal-organic frameworks (MOFs) are porous, crystalline materials with high surface area, adjustable porosity, and structural tunability, making them ideal for diverse applications. However, traditional experimental and computational…
Although the tailored metal active sites and porous architectures of MOFs hold great promise for engineering challenges ranging from gas separations to catalysis, a lack of understanding of how to improve their stability limits their use in…
Recently, metal-organic frameworks (MOFs) have demonstrated their potential as solid-state electrolytes in proton exchange membrane fuel cells. However, the number of MOFs reported to exhibit proton conductivity remains limited, and the…