Simulating XPS Spectra with the Help of Artificial Intelligence: New Theoretical Protocol and Online Application

07/07/2025.
A team of researchers of Cnr-Ism has developed a new method to accurately simulate X-ray Photoelectron Spectroscopy (XPS) spectra, a powerful technique used to analyze the chemical composition of materials at the atomic level. Thanks to an advanced theoretical approach based on Density Functional Theory (DFT) and a specific computational method called ΔSCF, it is now possible to predict the binding energies of electrons in carbon, nitrogen, and oxygen atoms found in organic molecules, functionalized materials, and thin films. The protocol was validated by comparing theoretical results with … Read More