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Predicting core level binding energies shifts: Suitability of the projector augmented wave approach as implemented in

Noèlia Pueyo Bellafont1, Francesc Viñes1, Wolfgang Hieringer2

  • 1Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, C/Martí i Franquès 1, Barcelona, 08028, Spain.

Journal of Computational Chemistry
|January 5, 2017
PubMed

Keywords:
X-ray photoemissioncore level binding energy shiftsdensity functional theorymolecular datasetprojector augmented wave

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