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Thermal batteries based on a reversible adsorption-desorption of a working fluid rather than the conventional vapor compression is a promising alternative to exploit waste thermal energy for heat reallocation. In this context, there is an…
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…
The potential to utilize metal-organic frameworks as a replacement for rare earth materials as well as in technological applications has prompted increased interested in this material class. The simulation of organic materials, including…
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…
Designing metal-organic frameworks (MOFs) with novel chemistries is a longstanding challenge due to their large combinatorial space and complex 3D arrangements of the building blocks. While recent deep generative models have enabled…
We investigate the existence of linear magnetism in the metal organic framework materials MOF-74-Fe, MOF-74-Co, and MOF-74-Ni, using first-principles density functional theory. MOF-74 displays regular quasi-linear chains of open-shell…
Density-functional based tight-binding is a powerful method to describe large molecules and materials. Metal-Organic Frameworks (MOFs), materials with interesting catalytic properties and with very large surface areas have been developed…
This research was focused on the efficient collection of experimental Metal-Organic Framework (MOF) data from scientific literature to address the challenges of accessing hard-to-find data and improving the quality of information available…
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…
Magnetic-Optical Filter (MOF) is an instrument suited for high precision spectral measurements for its peculiar characteristics. It is employed in Astronomy and in the field of the telecommunications (it is called FADOF there). In this…
Achieving large-area uniform two-dimensional (2D) metal-organic frameworks (MOFs) and controlling their electronic properties on inert surfaces is a big step towards future applications in electronic devices. Here we successfully fabricated…
Zn(imidazolate)$_2$ metal-organic frameworks (MOFs) exhibit a remarkable degree of polymorphism. Because of their promising industrial applications, many research groups have investigated phase transitions, phase diagram and relative…
Mofasa is an all-atom latent diffusion model with state-of-the-art performance for generating Metal-Organic Frameworks (MOFs). These are highly porous crystalline materials used to harvest water from desert air, capture carbon dioxide,…
Metal-organic frameworks (MOFs) exhibit great promise for CO2 capture. However, finding the best performing materials poses computational and experimental grand challenges in view of the vast chemical space of potential building blocks.…
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…
Metal-organic frameworks (MOFs) are excellent candidates for water harvesting due to their tunable pore environments, which can be precisely engineered to capture and release water in arid conditions. Integrating artificial intelligence…
Generative models and machine learning promise accelerated material discovery in MOFs for CO2 capture and water harvesting but face significant challenges navigating vast chemical spaces while ensuring synthetizability. Here, we present…
Metal-organic framework (MOF) derived materials formed through high temperature processes show great potential as catalysts. However, understanding of structure-property relationships between the initial MOF and the resulting MOF-derived…
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) marry inorganic nodes, organic edges, and topological nets into programmable porous crystals, yet their astronomical design space defies brute-force synthesis. Generative modeling holds ultimate promise, but…