Published July 4, 2023
| Version v3
Dataset
Open
Data set "Structural Dependence of Extended Amide III Vibrations in Two-Dimensional Infrared Spectra"
Authors/Creators
- 1. TU Braunschweig
Description
This data set accompanies the publication "Structural Dependence of Extended Amide III Vibrations in Two-Dimensional Infrared Spectra" by Julia Brüggemann, Maria Chekmeneva, Mario Wolter, and Christoph R. Jacob (TU Braunschweig, Germany)
It contains the following files:
Directory 01_structures:
- xyz files of all considered molecular structures.
Directory 02_2d-ir_data_and_code:
- updated version of the code of calculating 2D-IR spectra, initially published in DOI: 10.5281/zenodo.7328312, which can be used to obtain the 2D-IR spectra shown in the publication and its supporting information.