相关论文: High-Throughput Computational Screening and Interp…
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…
Metal-organic frameworks (MOFs) are porous materials formed by interconnected metal atoms via organic linkers, resulting in high surface area and tuneable porosity, making them exceptional candidates for CO2 capture. However, their…
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…
We present MOFA, an open-source generative AI (GenAI) plus simulation workflow for high-throughput generation of metal-organic frameworks (MOFs) on large-scale high-performance computing (HPC) systems. MOFA addresses key challenges in…
A deeper understanding of the drivers of evapotranspiration and the modelling of its constituent parts (evaporation and transpiration) could be of significant importance to the monitoring and management of water resources globally over the…
The conversion of $\mathrm{CO_2}$ to value-added compounds is an important part of the effort to store and reuse atmospheric $\mathrm{CO_2}$ emissions. Here we focus on $\mathrm{CO_2}$ hydrogenation over so-called inverse catalysts:…
Metal-organic frameworks (MOFs) are porous materials composed of metal ions and organic linkers. Due to their chemical diversity, MOFs can support a broad range of applications in chemical separations. However, the vast amount of structural…
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…
Most machine learning (ML) models in Materials Science are developed by global geometric features, often falling short in describing localized characteristics, like molecular adsorption on materials. In this study, we introduce a local…
Molecular dynamics simulations combined with periodic electronic structure calculations are performed to decipher structural, thermodynamical and dynamical properties of the interfaced vs. confined water adsorbed in hexagonal 1D channels of…
Two-dimensional (2D) materials and their heterostructures, with wafer-scale synthesis methods and fascinating properties, have attracted numerous interest and triggered revolutions of corresponding device applications. However, facile…
The computational discovery and design of new crystalline materials, particularly metal-organic frameworks (MOFs), heavily relies on high-quality, computation-ready structural data. However, recent studies have revealed significant error…
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 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…
Adsorption geometry and stability of organic molecules on surfaces are key parameters that determine the observable properties and functions of hybrid inorganic/organic systems (HIOSs). Despite many recent advances in precise experimental…
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…
Direct air capture of Carbon Dioxide is a technical solution that does not rely on natural processes to capture CO2 from the atmosphere. In DAC, the filter material is designed to specifically bind CO2 molecules. Hence a high-capacity…
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.…
Metal organic framework (MOF) materials have attracted a lot of attention due to their numerous applications in fields such as hydrogen storage, carbon capture, and gas sequestration. In all these applications, van der Waals forces dominate…
Covalent Organic Frameworks (COFs) are versatile two-dimensional (2D) materials for flexible electronics, catalysis, and sensing, owing to their tunable architectures and large surface areas. However, like most materials, COFs inevitably…