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High-throughput computational screening of metal–organic frameworks
There is an almost unlimited number of metal–organic frameworks (MOFs). This creates
exciting opportunities but also poses a problem: how do we quickly find the best MOFs for a …
exciting opportunities but also poses a problem: how do we quickly find the best MOFs for a …
Large language models for reticular chemistry
Reticular chemistry is the science of connecting molecular building units into crystalline
extended structures such as metal–organic frameworks and covalent organic frameworks …
extended structures such as metal–organic frameworks and covalent organic frameworks …
Materials informatics with PoreBlazer v4. 0 and the CSD MOF database
The development of computational methods to explore crystalline materials has received
significant attention in the last decades. Different codes have been reported to help …
significant attention in the last decades. Different codes have been reported to help …
Polymer nanofilms with enhanced microporosity by interfacial polymerization
Highly permeable and selective membranes are desirable for energy-efficient gas and liquid
separations. Microporous organic polymers have attracted significant attention in this …
separations. Microporous organic polymers have attracted significant attention in this …
N-Aryl–linked spirocyclic polymers for membrane separations of complex hydrocarbon mixtures
The fractionation of crude-oil mixtures through distillation is a large-scale, energy-intensive
process. Membrane materials can avoid phase changes in such mixtures and thereby …
process. Membrane materials can avoid phase changes in such mixtures and thereby …
Computation-ready, experimental metal–organic frameworks: A tool to enable high-throughput screening of nanoporous crystals
Experimentally refined crystal structures for metal–organic frameworks (MOFs) often include
solvent molecules and partially occupied or disordered atoms. This creates a major …
solvent molecules and partially occupied or disordered atoms. This creates a major …
Metal–organic framework with optimally selective xenon adsorption and separation
Nuclear energy is among the most viable alternatives to our current fossil fuel-based energy
economy. The mass deployment of nuclear energy as a low-emissions source requires the …
economy. The mass deployment of nuclear energy as a low-emissions source requires the …
Smart touchless human–machine interaction based on crystalline porous cages
The rise of touchless technology, driven by the recent pandemic, has transformed human-
machine interaction (HMI). Projections indicate a substantial growth in the touchless …
machine interaction (HMI). Projections indicate a substantial growth in the touchless …
Predicting hydrogen storage in MOFs via machine learning
The H 2 capacities of a diverse set of 918,734 metal-organic frameworks (MOFs) sourced
from 19 databases is predicted via machine learning (ML). Using only 7 structural features …
from 19 databases is predicted via machine learning (ML). Using only 7 structural features …
[HTML][HTML] Direct prediction of gas adsorption via spatial atom interaction learning
Physisorption relying on crystalline porous materials offers prospective avenues for
sustainable separation processes, greenhouse gas capture, and energy storage. However …
sustainable separation processes, greenhouse gas capture, and energy storage. However …