Data set "Structural Dependence of Extended Amide III Vibrations in Two-Dimensional Infrared Spectra"

Data set "Structural Dependence of Extended Amide III Vibrations in Two-Dimensional Infrared Spectra"

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_struct...

Ausführliche Beschreibung

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Bibliographische Detailangaben
Hauptverfasser: Brüggemann, Julia, Chekmeneva, Maria, Wolter, Mario, Jacob, Christoph R.
Format: Dataset
Sprache:eng
Schlagworte:
computational chemistry
D-IR spectroscopy
quantum chemistry
vibrational spectroscopy
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Beschreibung
Zusammenfassung: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.
DOI:10.5281/zenodo.8115151