Peter Grünberg Institut – Quantum Nanoscience (PGI-3)

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1,381 to 1,390 of 2,137 Results

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
pi(0,0)_57eV_singleorbital.txt Apr 3, 2025 - Data used in: Tomographic identification of all molecular orbitals in a wide binding-energy range Plain Text - 3.4 KB - SHA-256: c92907a35b95ace9e3e769a30cf330f1b0b3e09057485c28317200b694638ba9 Figure 13 o: Weighted intensity vs Kinetic energy
pi(0,1)_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: 4a4de2f51ac75bd6f4dec90d9f25c857d7ebdc2916b34f221740b2b8b5b5688d Figure 13 n: Weighted intensity vs Kinetic energy
pi(0,1)_35eV_bandmap.txt Apr 3, 2025 - Data used in: Tomographic identification of all molecular orbitals in a wide binding-energy range Plain Text - 5.8 KB - SHA-256: 228ecfdf3ea424792b264968026c7a91fe2f7bd0c8ed0a4c128a204b14893929 Figure 13 n: Weighted intensity vs Kinetic energy

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

pi(0,0)_57eV_singleorbital.txt

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

Plain Text - 3.4 KB - SHA-256: c92907a35b95ace9e3e769a30cf330f1b0b3e09057485c28317200b694638ba9

Figure 13 o: Weighted intensity vs Kinetic energy

pi(0,1)_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: 4a4de2f51ac75bd6f4dec90d9f25c857d7ebdc2916b34f221740b2b8b5b5688d

Figure 13 n: Weighted intensity vs Kinetic energy

pi(0,1)_35eV_bandmap.txt

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

Plain Text - 5.8 KB - SHA-256: 228ecfdf3ea424792b264968026c7a91fe2f7bd0c8ed0a4c128a204b14893929

Figure 13 n: Weighted intensity vs Kinetic energy

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