Decoding Shake-up Satellites in XPS through Large-Scale ab initio Simulations: Spectral Signatures of Ring Fusion in Porphyrins

Jannis Kockläuner, Majid Shaker, Maximilian Muth +5

In X-ray photoelectron spectroscopy (XPS), shake-up satellites arise when core ionization is accompanied by simultaneous charge-neutral valence excitations. Although these satellit…