Materials Precursor Score: Modeling Chemists' Intuition for the Synthetic Accessibility of Porous Organic Cage Precursors.

ABSTRACT: Computation is increasingly being used to try to accelerate the discovery of new materials. One specific example of this is porous molecular materials, specifically porous organic cages, where the porosity of the materials predominantly comes from the internal cavities of the molecules themselves. The computational discovery of novel structures with useful properties is currently hindered by the difficulty in transitioning from a computational prediction to synthetic realization. Attempts at experimental validation are often time-consuming, expensive, and frequently, the key bottleneck of material discovery. In this work, we developed a computational screening workflow for porous molecules that includes consideration of the synthetic difficulty of material precursors, aimed at easing the t

SUBMITTER: Bennett S 

PROVIDER: S-EPMC8479809 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature