Published July 22, 2024
| Version v1
Dataset
Open
Dataset for the article "Benchmarks and Workflow for Harmonic IR and Raman Spectra"
Authors/Creators
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1.
Technical University of Denmark
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2.
KTH Royal Institute of Technology
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3.
UiT The Arctic University of Norway
Description
This dataset contains the data and scripts used in the article "Benchmarks and Workflow for Harmonic IR and Raman Spectra"
Notes
KR, MR, and JMHO thank the Research Council of Norway through its Centres of Excellence scheme (Grant No. 262695) for financial support. JMHO gratefully acknowledges funding from VILLUM FONDEN (Grant No. VIL29478). Computational resources for this work were provided by DeiC National HPC (g.a. DeiC-DTU-L-20210104 \& DeiC-DTU-N2-2023026) and used at the Danish National Life Science Supercomputing Center, Computerome.
Files
README.md
Files
(41.3 GB)
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