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Metal Organic Frameworks (MOFs) are promising materials to help mitigate the effects of global warming by selectively absorbing $\text{CO}_{2}$ for direct capture. Accurate quantum chemistry simulations are a useful tool to help select and…
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…
The approach we present is a modification of the Morse theory for unital C*-algebras. We provide tools for the geometric interpretation of noncommutative CW complexes. These objects were introduced and studied in [2],[7] and [14]. Some…
Many recursive functions can be defined elegantly as the unique homomorphisms, between two algebras, two coalgebras, or one each, that are induced by some universal property of a distinguished structure. Besides the well-known applications…
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…
Recent machine learning models to accurately obtain gas adsorption isotherms focus on polymers or metal-organic frameworks (MOFs) separately. The difficulty in creating a unified model that can predict the adsorption trends in both types of…
Formal Concept Analysis (FCA) is a mathematical framework for knowledge representation and discovery. It performs a hierarchical clustering over a set of objects described by attributes, resulting in conceptual structures in which objects…
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…
By combining metal nodes with organic linkers we can potentially synthesize millions of possible metal organic frameworks (MOFs). At present, we have libraries of over ten thousand synthesized materials and millions of in-silico predicted…
Machine learning has emerged as a powerful approach in materials discovery. Its major challenge is selecting features that create interpretable representations of materials, useful across multiple prediction tasks. We introduce an…
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…
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,…
The large number of possible structures of metal-organic frameworks (MOFs) and their limitless potential applications has motivated molecular modelers and researchers to develop methods and models to efficiently assess MOF performance. Some…
This paper reports on a scientometric analysis bolstered by human in the loop, domain experts, to examine the field of metal organic frameworks (MOFs) research. Scientometric analyses reveal the intellectual landscape of a field. The study…
The advent of pi-stacked layered metal-organic frameworks (MOFs) opened up new horizons for designing compact MOF-based devices as they offer unique electrical conductivity on top of permanent porosity and exceptionally high surface area.…
Spin-crossover (SCO) metal-organic frameworks (MOFs) hold great promise for sensing, spintronics, and gas-related applications, however, only a small number of SCO-active examples are known among the thousands of MOFs already synthesized.…
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…
Systematic chemical names, such as IUPAC-style nomenclature for metal-organic frameworks (MOFs), contain rich structural and compositional information in a standardized textual format. Here we introduce ReadMOF, which is, to our knowledge,…
Due the alarming rate of climate change, the implementation of efficient CO$_2$ capture has become crucial. This project aims to create an algorithm that predicts the uptake of CO$_2$ adsorbing Metal-Organic Frameworks (MOFs) by using…