Published November 8, 2024 | Version v1
Dataset Restricted

Data for: Understanding Large Stokes Shift in Push-Pull Molecules

Authors/Creators

  • 1. ROR icon Universidade de Brasília
  • 2. Institute of Physics, University of Brasília
  • 3. ROR icon CY Cergy Paris Université
  • 4. CY Cergy Paris Université, LPPI, F-95000 Cergy, France
  • 5. Aix Marseille Univ, CNRS, ICR UMR 7273, F-13397 Marseille, France
  • 6. CY Cergy Paris Université, CY Advanced Studies, F-95000 Cergy, France

Description

This repository contains the optimized geometries, frequency calculations, and absorption and emission spectra of the PP molecules. The Python scripts used to process the data are also included in the folder. To run these scripts, please set up a virtual environment with the NEMO Python package installed.

Stucture:

  1.  nppXfreqSY: contains the opt/freq job and ensemble of the push-pull molecule X at the state Y;
  2. Todos_espectros_final_naotunado: presents the resulting spectra;
  3. Analysis: contains all the scripts that process the photophysical simulations.

All figures presented in the paper can be found inside the Analysis folder.

Files

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Additional details

Software

Programming language
Python
Development Status
Active