Research Dataset for "Understanding molecular excited states at the metal–molecule interface via transition density matrix analysis — A case study of azobenzene thiols on gold"
Abstract
The given .zip archive contains raw data for a manuscript. The dataset includes all of the data used to create the main figures presented in the manuscript and further provides relaxed xyz structures for all the models used throughout the work. Analysis scripts are also provided.
Fields of Study & Subjects
Advanced Chemical Physics Studies
Molecular Junctions and Nanostructures
Photochemistry and Electron Transfer Studies
Publication details
- Journal / source
- Zenodo (CERN European Organization for Nuclear Research)
- Publication date
- 4 March 2026
- Language
- EN
- Document type
- Dataset