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- Publication date:
- 08.01.2019
- Responsible:
- Oberhofer, Harald
- Authors:
- Kunkel, Christian; Schober, Christoph; Oberhofer, Harald; Reuter, Karsten
- Author affiliation:
- TUM
- Publisher:
- TUM
- Title:
- A Chemical Space Network for Organic Electronics
- End date of data production:
- 22.12.2018
- Subject area:
- CHE Chemie; DAT Datenverarbeitung, Informatik; PHY Physik
- Resource type:
- Simulationen / simulations
- Data type:
- Tabellen / tables; Datenbanken / data bases
- Description:
- This database contains the main charge transfer descriptors---the electronic coupling Hab and the reorganization energy lambda---for 9.244 organic crystals. It is a subset of the 64k-dataset (cf. J. Phys. Chem. Lett., 2016, 7 (19), pp 3973–3977) selected for their molecular (Bemis-Murcko) scaffolds such that each scaffold appears in at least 10 unique molecular crystals for later statistical analysis.
- Method of data assessment:
- Density Functional Theory: FHI-Aims, BLYP functional, "tight" (reorganization energy) and "light extended" (couplings) computational settings
- Technical remarks:
- Open attachment browser
- Language:
- de
- Rights:
- by, http://creativecommons.org/licenses/by/4.0
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