Dataset

FZJ-2020-04307

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png JuCLS database of core-level shifts from all-electron density functional theory simulations for chemical analysis of X-ray photoelectron spectra

Broeder, J. (Corresponding author)FZJ* ; Wortmann, D. (Corresponding author)FZJ* ; Blügel, S. (Corresponding author)FZJ*

2020
Materials Cloud

This record in other databases:

Please use a persistent id in citations: doi:10.24435/MATERIALSCLOUD:3J-P3

Keyword(s): core-level shifts ; chemical shifts ; binding energies ; JuCLS ; core-level ; XPS ; X-ray Photoelectron Spectroscopy ; ESCA ; FLAPW ; Fleur ; density functional theory ; ab initio ; aiida-fleur ; MaX

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IAS-1)
2. Quanten-Theorie der Materialien (PGI-1)
3. JARA-FIT (JARA-FIT)
4. JARA - HPC (JARA-HPC)

Research Program(s):

1. 142 - Controlling Spin-Based Phenomena (POF3-142) (POF3-142)
2. 143 - Controlling Configuration-Based Phenomena (POF3-143) (POF3-143)

Appears in the scientific report 2020

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