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On the prediction of core level binding energies in molecules, surfaces and solids
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Core level binding energies, directly measured by X-ray photoelectron spectroscopy (XPS), provide unique information regarding the chemical environment of atoms in a given system. However, interpretation of XPS in extended systems may not be straightforward and requires assistance from theory. The different state-of-the-art theoretical methods commonly used to approach core level binding energies and their shifts with respect to a given reference are reviewed and critically assessed with special emphasis on recently developed theoretical methods and with a focus on future applications in materials and surface sciences.
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VIÑES SOLANA, Francesc, SOUSA ROMERO, Carmen and ILLAS I RIERA, Francesc. On the prediction of core level binding energies in molecules, surfaces and solids. Physical Chemistry Chemical Physics. 2018. Vol. 20, num. 13, pags. 8403-8410. ISSN 1463-9076. [consulted: 16 of August of 2026]. Available at: https://hdl.handle.net/2445/161557