Efficiently predicting and synthesizing intrinsic highly fire-safe polycarbonates with processability

Abstract

High fire-safety is extremely required for polymer materials applied in many social environments, but the contradiction between fire-safety and processability for molecular design of intrinsic high fire-safety polymers has remained...

Benchmarking DFT and Supervised Machine Learning: An Organic Semiconducting Polymer Investigation

“…Accurate high-throughput screening could accomplish this task and help experimentalists investigate more promising candidates. High-throughput screening has already been successfully applied to molecules, polymers, , searches for novel solar cells, , thermoelectrics, and optoelectronics . Regardless of whether it is for new solar cells or thermoelectrics, the accuracy of the electronic structure obtained through high-throughput screening is crucial.…”