Peter Grünberg Institut – Quantum Nanoscience (PGI-3)

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1 to 10 of 760 Results

Data used in: Tomographic identification of all molecular orbitals in a wide binding-energy range Apr 3, 2025 Anja Haags; Dominik Brandstetter; Xiaosheng Yang; Larissa Egger; Hans Kirschner; Alexander Gottwald; Mathias Richter; Georg Koller; François C. Bocquet; Christian Wagner; Michael G. Ramsey; Serguei Soubatch; Peter Puschnig; F. Stefan Tautz, 2025, "Data used in: Tomographic identification of all molecular orbitals in a wide binding-energy range", https://doi.org/10.26165/JUELICH-DATA/NHQKSJ, Jülich DATA, V1 We provide here the raw data used to produce Figures and Tables in Anja Haags, Dominik Brandstetter, Xiaosheng Yang, Larissa Egger, Hans Kirschner, Alexander Gottwald, Mathias Richter, Georg Koller, Francois C. Bocquet, Christian Wagner, Michael G. Ramsey, Serguei Soubatch, Peter...
bisanthene_Cu110_57eV_fullstack.hdf5 Apr 3, 2025 - Data used in: Tomographic identification of all molecular orbitals in a wide binding-energy range Hierarchical Data Format - 28.2 MB - SHA-256: dac57ac8877ca4aaab3fa20841bb6ffac05ea7f5cb84927c14d6ceb993e2df1d Experimental data I(Ekin, kx, ky) combined from raw data cubes sets 1, 2, 3, 4, 5, and 6 and used to produce Figures 6, 7, 10, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, and 24 and Tables III and IV. The data can be visualized and processed using the kMap.py program availabl...
cube-files_B3LYP.zip Apr 3, 2025 - Data used in: Tomographic identification of all molecular orbitals in a wide binding-energy range Unknown - 32.1 MB - SHA-256: d5069acb0b362bca18a0ba338782dbf922d1271f377ea0f7ade4ce116b2577fb ZIP archive contains cube files of 15 pi and 27 sigma orbitals of the isolated bisanthene molecule calculated using B3LYP functional by NWChem quantum chemistry package. They are used to produce Tables I and II.
cube-files_HSE.zip Apr 3, 2025 - Data used in: Tomographic identification of all molecular orbitals in a wide binding-energy range Unknown - 32.1 MB - SHA-256: 7209b3a168b21858ee7192b12a3e8c4023372c51b2b665279e5756a8574edab7 ZIP archive contains cube files of 15 pi and 27 sigma orbitals of the isolated bisanthene molecule calculated using HSE functional by NWChem quantum chemistry package. They are used to produce Figures 4 and 10 and Tables I and II.
cube-files_PBE0.zip Apr 3, 2025 - Data used in: Tomographic identification of all molecular orbitals in a wide binding-energy range Unknown - 32.1 MB - SHA-256: 46d8839deb404c276a657a4bee7e72128655574a96380a473c518e2a1cdd157b ZIP archive contains cube files of 15 pi and 27 sigma orbitals of the isolated bisanthene molecule calculated using PBE0 functional by NWChem quantum chemistry package. They are used to produce Tables I and II.
cube-files_PBE.zip Apr 3, 2025 - Data used in: Tomographic identification of all molecular orbitals in a wide binding-energy range Unknown - 32.2 MB - SHA-256: b4ae5ee17b017c0e52fe474a0a3823438e124b82cb95e4920c9576c054cd1c4d ZIP archive contains cube files of 15 pi and 27 sigma orbitals of the isolated bisanthene molecule calculated using PBE functional by NWChem quantum chemistry package. They are used to produce Figures 2, 3, 4, 5, 6, 7, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, and 2...
graphene_HSE_hnu57eV_dE0.08.hdf5 Apr 3, 2025 - Data used in: Tomographic identification of all molecular orbitals in a wide binding-energy range Hierarchical Data Format - 163.5 MB - SHA-256: 10ec3ad62a8bd555790b3f96ecbb0ec2bfe63aaf901d7010052b38fe160a9fcb The electronic structure of a free-standing graphene calculated using HSE functional. The data set is used to produce Figures 7, 19, 20, 21, 22, 23, and 24. The data can be visualized using the program kMap.py available from https://github.com/brands-d/kMap
pi(0,0)_35eV_allorbitals.txt Apr 3, 2025 - Data used in: Tomographic identification of all molecular orbitals in a wide binding-energy range Plain Text - 1.2 KB - SHA-256: 5a9d0be3c24cba8f90bfacae2d537a2379a678712cea1cfc365483affcea854c Figure 13 o: Weighted intensity vs Kinetic energy
pi(0,0)_35eV_bandmap.txt Apr 3, 2025 - Data used in: Tomographic identification of all molecular orbitals in a wide binding-energy range Plain Text - 3.9 KB - SHA-256: aa2079a15b6c608c06dbf1dc3a5e32fc22c20c48d6767dc16ff7c96fb7681eb2 Figure 13 o: Weighted intensity vs Kinetic energy
pi(0,0)_57eV_allorbitals.txt Apr 3, 2025 - Data used in: Tomographic identification of all molecular orbitals in a wide binding-energy range Plain Text - 3.3 KB - SHA-256: 603a4277d97852919d98f7de99310dc6dc94d4bd392149ee4cb916ded2f6ce13 Figure 13 o: Weighted intensity vs Kinetic energy

Data used in: Tomographic identification of all molecular orbitals in a wide binding-energy range

Apr 3, 2025

Anja Haags; Dominik Brandstetter; Xiaosheng Yang; Larissa Egger; Hans Kirschner; Alexander Gottwald; Mathias Richter; Georg Koller; François C. Bocquet; Christian Wagner; Michael G. Ramsey; Serguei Soubatch; Peter Puschnig; F. Stefan Tautz, 2025, "Data used in: Tomographic identification of all molecular orbitals in a wide binding-energy range", https://doi.org/10.26165/JUELICH-DATA/NHQKSJ, Jülich DATA, V1

We provide here the raw data used to produce Figures and Tables in Anja Haags, Dominik Brandstetter, Xiaosheng Yang, Larissa Egger, Hans Kirschner, Alexander Gottwald, Mathias Richter, Georg Koller, Francois C. Bocquet, Christian Wagner, Michael G. Ramsey, Serguei Soubatch, Peter...

bisanthene_Cu110_57eV_fullstack.hdf5

Apr 3, 2025 - Data used in: Tomographic identification of all molecular orbitals in a wide binding-energy range

Hierarchical Data Format - 28.2 MB - SHA-256: dac57ac8877ca4aaab3fa20841bb6ffac05ea7f5cb84927c14d6ceb993e2df1d

Experimental data I(Ekin, kx, ky) combined from raw data cubes sets 1, 2, 3, 4, 5, and 6 and used to produce Figures 6, 7, 10, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, and 24 and Tables III and IV. The data can be visualized and processed using the kMap.py program availabl...

cube-files_B3LYP.zip

Apr 3, 2025 - Data used in: Tomographic identification of all molecular orbitals in a wide binding-energy range

Unknown - 32.1 MB - SHA-256: d5069acb0b362bca18a0ba338782dbf922d1271f377ea0f7ade4ce116b2577fb

ZIP archive contains cube files of 15 pi and 27 sigma orbitals of the isolated bisanthene molecule calculated using B3LYP functional by NWChem quantum chemistry package. They are used to produce Tables I and II.

cube-files_HSE.zip

Apr 3, 2025 - Data used in: Tomographic identification of all molecular orbitals in a wide binding-energy range

Unknown - 32.1 MB - SHA-256: 7209b3a168b21858ee7192b12a3e8c4023372c51b2b665279e5756a8574edab7

ZIP archive contains cube files of 15 pi and 27 sigma orbitals of the isolated bisanthene molecule calculated using HSE functional by NWChem quantum chemistry package. They are used to produce Figures 4 and 10 and Tables I and II.

cube-files_PBE0.zip

Apr 3, 2025 - Data used in: Tomographic identification of all molecular orbitals in a wide binding-energy range

Unknown - 32.1 MB - SHA-256: 46d8839deb404c276a657a4bee7e72128655574a96380a473c518e2a1cdd157b

ZIP archive contains cube files of 15 pi and 27 sigma orbitals of the isolated bisanthene molecule calculated using PBE0 functional by NWChem quantum chemistry package. They are used to produce Tables I and II.

cube-files_PBE.zip

Apr 3, 2025 - Data used in: Tomographic identification of all molecular orbitals in a wide binding-energy range

Unknown - 32.2 MB - SHA-256: b4ae5ee17b017c0e52fe474a0a3823438e124b82cb95e4920c9576c054cd1c4d

ZIP archive contains cube files of 15 pi and 27 sigma orbitals of the isolated bisanthene molecule calculated using PBE functional by NWChem quantum chemistry package. They are used to produce Figures 2, 3, 4, 5, 6, 7, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, and 2...

graphene_HSE_hnu57eV_dE0.08.hdf5

Apr 3, 2025 - Data used in: Tomographic identification of all molecular orbitals in a wide binding-energy range

Hierarchical Data Format - 163.5 MB - SHA-256: 10ec3ad62a8bd555790b3f96ecbb0ec2bfe63aaf901d7010052b38fe160a9fcb

The electronic structure of a free-standing graphene calculated using HSE functional. The data set is used to produce Figures 7, 19, 20, 21, 22, 23, and 24. The data can be visualized using the program kMap.py available from https://github.com/brands-d/kMap

pi(0,0)_35eV_allorbitals.txt

Apr 3, 2025 - Data used in: Tomographic identification of all molecular orbitals in a wide binding-energy range

Plain Text - 1.2 KB - SHA-256: 5a9d0be3c24cba8f90bfacae2d537a2379a678712cea1cfc365483affcea854c

Figure 13 o: Weighted intensity vs Kinetic energy

pi(0,0)_35eV_bandmap.txt

Apr 3, 2025 - Data used in: Tomographic identification of all molecular orbitals in a wide binding-energy range

Plain Text - 3.9 KB - SHA-256: aa2079a15b6c608c06dbf1dc3a5e32fc22c20c48d6767dc16ff7c96fb7681eb2

Figure 13 o: Weighted intensity vs Kinetic energy

pi(0,0)_57eV_allorbitals.txt

Apr 3, 2025 - Data used in: Tomographic identification of all molecular orbitals in a wide binding-energy range

Plain Text - 3.3 KB - SHA-256: 603a4277d97852919d98f7de99310dc6dc94d4bd392149ee4cb916ded2f6ce13

Figure 13 o: Weighted intensity vs Kinetic energy

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