Published May 20, 2021 | Version v1
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Data: Computation of Solid-State Vibrational Circular Dichroism in the Periodic Gauge

Authors/Creators

  • 1. PASTEUR, Département de chimie, École normale supérieure, PSL University, Sorbonne Université, CNRS, 75005, Paris, France
  • 2. Institut des Sciences Moléculaires d'Orsay (ISMO), CNRS, Université Paris-Saclay, 91405 Orsay, France

Description

This data supplements our article "Computation of Solid-State Vibrational Circular Dichroism in the Periodic Gauge"

Jähnigen, S. et al. (2021). Computation of Solid-State Vibrational Circular Dichroism in the Periodic Gauge, J. Phys. Chem. Lett., 12 (30), 7213-7220.

Having presented a straightforward workflow for solid-state VCD that can be integrated into industrial drug design schemes, we provide a Jupyter notebook and the data files to generate IR and VCD spectra in solid-state using our python package ChirPy.

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Computation_of_solid-state_VCD_in_the_periodic_gauge.ipynb

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md5:3dfc25484fd2b06a32694f74340e4c97
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Additional details

Related works

Is supplemented by
Software: 10.5281/zenodo.4775330 (DOI)

Funding

Agence Nationale de la Recherche
Dichroprobe - Vibrational Circular Dichroism as a Probe of Non-Covalent Interactions ANR-18-CE29-0001