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X-ray photoelectron spectroscopy (XPS) is a particularly useful technique for examining the surfaces of all sorts of materials. Organic monolayers are particularly difficult to characterize completely via this technique due to the fact that many carbon peaks do not differ much by chemical shift. Traditionally quantitative information is obtained via a lot of guess-work and forced peak fitting. It would be better to predict peaks shapes and peak positions beforehand to aid in the interpretation and prevent a terribly mis-guided interpretation. How well can theory help the non-specialist with this? I wouldn't have the time to develop a program to do this either. Preferably one could point me to the right direction in terms of a research paper/software.

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Some density functional theory packages, such as Quantum Espresso, can calculate XPS core level shifts using the pseudopotential formalism. See Phys. Rev. B 74, 045430 (2006).

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