Published June 30, 2021
| Version v1
Dataset
Open
Data for: Semiclassical approach to photophysics beyond Kasha's rule and vibronic spectroscopy beyond the Condon approximation. The case of azulene
Creators
- 1. Laboratory of Theoretical Physical Chemistry, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne (EPFL)
- 2. Photochemical Dynamics Group, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne (EPFL)
Description
Data for publication: A. Prlj, T. Begušić, Z. T. Zhang, G. C. Fish, M. Wehrle, T. Zimmermann, S. Choi, J. Roulet, J.-E. Moser, and J. Vaníček, J. Chem. Theory Comput. 16 (4), 2617–2626 (2020).
Contains simulated linear absorption and emission spectra of azulene, excited-state and ground-state ab initio trajectories and single-point calculations, and results of nonadiabatic mixed quantum-classical simulations.
Files
Azulene_PublishedData_Zenodo.zip
Files
(124.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.jctc.0c00079 (DOI)