My research activity focuses on the simulation and interpretation of X-Ray Photoelectron (XP) and Near Edge X-ray Absorption Fine Structure (NEXAFS) spectra of molecules in gas phase and adsorbed on metal surfaces by employing Density Functional Theory (DFT) and its time-dependent generalization (TDDFT) in the linear response regime. Another research topic concerns the application of Machine Learning (ML) methods to efficiently predict NEXAFS spectra of gas phase molecules.