Real-time prediction of 1H and 13C chemical shifts with DFT accuracy using a 3D graph neural network
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Nmr Data
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From quantum chemical and experimental NMR data, a 3D graph neural network, CASCADE, has been developed to predict carbon and proton chemical shifts. Stereoisomers and conformers of organic molecules can be correctly distinguished.
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2011 ◽
Vol 47
(12)
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pp. 1865-1869
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1977 ◽
Vol 32
(11)
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pp. 1296-1303
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2013 ◽
Vol 49
(2)
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pp. 195-197
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2020 ◽
Vol 76
(4)
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pp. 340-349
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