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| Home > Publications database > JuCLS database of core-level shifts from all-electron density functional theory simulations for chemical analysis of X-ray photoelectron spectra > print |
| 001 | 886179 | ||
| 005 | 20220330091454.0 | ||
| 024 | 7 | _ | |a 10.24435/MATERIALSCLOUD:3J-P3 |2 doi |
| 037 | _ | _ | |a FZJ-2020-04307 |
| 041 | _ | _ | |a en |
| 100 | 1 | _ | |a Broeder, Jens |0 P:(DE-Juel1)165743 |b 0 |e Corresponding author |u fzj |
| 245 | _ | _ | |a JuCLS database of core-level shifts from all-electron density functional theory simulations for chemical analysis of X-ray photoelectron spectra |
| 260 | _ | _ | |c 2020 |b Materials Cloud |
| 336 | 7 | _ | |a MISC |2 BibTeX |
| 336 | 7 | _ | |a Dataset |b dataset |m dataset |0 PUB:(DE-HGF)32 |s 1648624463_18236 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a Chart or Table |0 26 |2 EndNote |
| 336 | 7 | _ | |a Dataset |2 DataCite |
| 336 | 7 | _ | |a DATA_SET |2 ORCID |
| 336 | 7 | _ | |a ResearchData |2 DINI |
| 536 | _ | _ | |a 142 - Controlling Spin-Based Phenomena (POF3-142) |0 G:(DE-HGF)POF3-142 |c POF3-142 |f POF III |x 0 |
| 536 | _ | _ | |a 143 - Controlling Configuration-Based Phenomena (POF3-143) |0 G:(DE-HGF)POF3-143 |c POF3-143 |f POF III |x 1 |
| 588 | _ | _ | |a Dataset connected to DataCite |
| 650 | _ | 7 | |a core-level shifts |2 Other |
| 650 | _ | 7 | |a chemical shifts |2 Other |
| 650 | _ | 7 | |a binding energies |2 Other |
| 650 | _ | 7 | |a JuCLS |2 Other |
| 650 | _ | 7 | |a core-level |2 Other |
| 650 | _ | 7 | |a XPS |2 Other |
| 650 | _ | 7 | |a X-ray Photoelectron Spectroscopy |2 Other |
| 650 | _ | 7 | |a ESCA |2 Other |
| 650 | _ | 7 | |a FLAPW |2 Other |
| 650 | _ | 7 | |a Fleur |2 Other |
| 650 | _ | 7 | |a density functional theory |2 Other |
| 650 | _ | 7 | |a ab initio |2 Other |
| 650 | _ | 7 | |a aiida-fleur |2 Other |
| 650 | _ | 7 | |a MaX |2 Other |
| 700 | 1 | _ | |a Wortmann, Daniel |0 P:(DE-Juel1)131042 |b 1 |e Corresponding author |
| 700 | 1 | _ | |a Blügel, Stefan |0 P:(DE-Juel1)130548 |b 2 |e Corresponding author |
| 773 | _ | _ | |a 10.24435/MATERIALSCLOUD:3J-P3 |
| 909 | C | O | |p VDB |o oai:juser.fz-juelich.de:886179 |
| 910 | 1 | _ | |a Forschungszentrum Jülich |0 I:(DE-588b)5008462-8 |k FZJ |b 0 |6 P:(DE-Juel1)165743 |
| 910 | 1 | _ | |a Forschungszentrum Jülich |0 I:(DE-588b)5008462-8 |k FZJ |b 1 |6 P:(DE-Juel1)131042 |
| 910 | 1 | _ | |a Forschungszentrum Jülich |0 I:(DE-588b)5008462-8 |k FZJ |b 2 |6 P:(DE-Juel1)130548 |
| 913 | 1 | _ | |a DE-HGF |b Energie |l Future Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT) |1 G:(DE-HGF)POF3-140 |0 G:(DE-HGF)POF3-142 |3 G:(DE-HGF)POF3 |2 G:(DE-HGF)POF3-100 |4 G:(DE-HGF)POF |v Controlling Spin-Based Phenomena |x 0 |
| 913 | 1 | _ | |a DE-HGF |b Energie |l Future Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT) |1 G:(DE-HGF)POF3-140 |0 G:(DE-HGF)POF3-143 |3 G:(DE-HGF)POF3 |2 G:(DE-HGF)POF3-100 |4 G:(DE-HGF)POF |v Controlling Configuration-Based Phenomena |x 1 |
| 914 | 1 | _ | |y 2020 |
| 920 | 1 | _ | |0 I:(DE-Juel1)IAS-1-20090406 |k IAS-1 |l Quanten-Theorie der Materialien |x 0 |
| 920 | 1 | _ | |0 I:(DE-Juel1)PGI-1-20110106 |k PGI-1 |l Quanten-Theorie der Materialien |x 1 |
| 920 | 1 | _ | |0 I:(DE-82)080009_20140620 |k JARA-FIT |l JARA-FIT |x 2 |
| 920 | 1 | _ | |0 I:(DE-82)080012_20140620 |k JARA-HPC |l JARA - HPC |x 3 |
| 980 | _ | _ | |a dataset |
| 980 | _ | _ | |a VDB |
| 980 | _ | _ | |a I:(DE-Juel1)IAS-1-20090406 |
| 980 | _ | _ | |a I:(DE-Juel1)PGI-1-20110106 |
| 980 | _ | _ | |a I:(DE-82)080009_20140620 |
| 980 | _ | _ | |a I:(DE-82)080012_20140620 |
| 980 | _ | _ | |a UNRESTRICTED |
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