Real-time prediction of 1H and 13C chemical shifts with DFT accuracy using a 3D graph neural network
Author:
Affiliation:
1. Department of Chemistry, Colorado State University, Fort Collins, CO, 80523, USA
2. Biosciences Center, National Renewable Energy Laboratory, Golden, CO 80401, USA
Abstract
Funder
National Science Foundation
U.S. Department of Energy
Publisher
Royal Society of Chemistry (RSC)
Subject
General Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2021/SC/D1SC03343C
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