Jian-Biao Liu

Unveiling the Prediction of Lanthanide Binding Selectivity: Could 4f Electrons be Treated as the Core–Shell?

There has been a recent resurgence of interest in the lanthanide separation chemistry. With the advent of artificial intelligence, the high-throughput computation provides a powerful alternative to experimental screening of extractants. However, the reliable treatment of 4f electrons remains a major bottleneck due to...