Jian Liu

Decoupling Local Chemistry and Electrostatics for Scalable and Accurate Prediction of Core-Level Binding Energies.

Accurate interpretation of X-ray photoelectron spectroscopy (XPS) in complex environments remains a longstanding challenge, as core-level binding energies (BEs) reflect a convolution of local chemical bonding and long-range electrostatic effects. In heterogeneous systems such as electrochemical interfaces and solvated...