Related papers: Formation of a New Archetypal Metal-Organic Framew…
Amorphous metal-organic frameworks are an important emerging materials class that combine the attractive physical properties of the amorphous state with the versatility of metal-organic framework (MOF) chemistry. The structures of amorphous…
Metal--organic frameworks (MOFs) are a family of chemically diverse materials, with applications in a wide range of fields covering engineering, physics, chemistry, biology and medicine. Research so far has focused almost entirely on…
We report a molecular dynamics simulation demonstrating that a columnar liquid crystal, commonly formed by disc-shaped molecules, can be formed by identical particles interacting via a spherically symmetric potential. Upon isochoric cooling…
By virtue of their open network structures and low densities, metal--organic frameworks (MOFs) are soft materials that exhibit elastic instabilities at low applied stresses. The conventional strategy for improving elastic stability is to…
Metal-organic frameworks (MOFs) combine high porosity with structural fragility, raising important questions about their mechanical stability. We develop a rigidity-based framework in which spring networks parameterized by UFF4MOF are used…
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,…
There is an increasing interest in the amorphous states of metal-organic frameworks (MOFs) and porous coordination polymers, which can be produced by pressure-induced amorphization, temperature-induced amorphization, melt-quenching,…
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 specific class of hybrid, crystalline, nano-porous materials made of metal-ion-based nodes and organic linkers. Most of the studies on MOFs largely focused on porosity, chemical and structural…
Metal-Organic Frameworks (MOFs) are a class of modular, porous crystalline materials that have great potential to revolutionize applications such as gas storage, molecular separations, chemical sensing, catalysis, and drug delivery. The…
We show that ZIF-4, a metal-organic framework (MOF) with a zeolitic structure, undergoes a crystal--amorphous transition on heating to 300 $^\circ$C. The amorphous form, which we term a-ZIF, is recoverable to ambient conditions or may be…
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…
Recent years have seen a large increase in the number of reported framework materials, including the nowadays-ubiquitous metal-organic frameworks (MOFs). Many of these materials show flexibility and stimuli-responsiveness, i.e. their…
Designing metal-organic frameworks (MOFs) synthesis protocols is currently largely driven by trial-and-error, since we lack fundamental understanding of the molecular level mechanisms that underlie their self-assembly processes. Previous…
We report a molecular dynamics simulation demonstrating that the Smectic B crystalline phase (Cr-B), commonly observed in mesogenic systems of anisotropic molecules, can be formed by a system of identical particles interacting via a…
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…
Crystal structure prediction (CSP) has proven to be a highly effective route for discovering new materials. Substantial advancements have been made in CSP of inorganic and molecular crystals, while hybrid materials, including metal-organic…
The ability of metal-organic frameworks (MOFs) to gelate under specific synthetic conditions opens up new opportunities in the preparation and shaping of hierarchically porous MOF monoliths, which could be directly implemented for catalytic…
Metal-organic frameworks (MOFs) are of immense interest in applications such as gas storage and carbon capture due to their exceptional porosity and tunable chemistry. Their modular nature has enabled the use of template-based methods to…
Metal-organic frameworks (MOFs) symbolize the particular class of hybrid crystalline, nano-porous materials made of either discrete metal ions or clusters with organic linkers. Past studies on MOFs-based materials largely focused on…