13321_2018_305_MOESM2_ESM.zip (3.47 MB)

MOESM2 of An automated framework for NMR chemical shift calculations of small organic molecules

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posted on 2018-10-26, 05:00 authored by Yasemin Yesiltepe, Jamie NuĂąez, Sean Colby, Dennis Thomas, Mark Borkum, Patrick Reardon, Nancy Washton, Thomas Metz, Justin Teeguarden, Niranjan Govind, Ryan Renslow

Additional file 2. Supporting information files. Including tutorial, code, and all other files.

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PNNL Laboratory Directed Research and Development

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Keywords

Chemical shift Density functional theory DFT Metabolomics NMR NWchem Python Quantum chemistry

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CC BY + CC0

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