Computationally Guided Discovery of Metal–Organic Frameworks with One-Dimensional Channels for Highly Selective Adsorption of Xylene Isomers

)-BTC, is experimentally synthesized and tested to validate the computational discovery. In addition to superior separation performance, this MOF exhibits strong mechanical, thermal, and activation stability, thus enabling endurance of harsh operating conditions. By synergizing HTCS and experimental validation, we accelerate the discovery of top MOFs for effective xylene separation. This computationally guided approach would also facilitate the development of potential MOFs for many other important separation processes.