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Towards accurate predictions of NMR chemical shifts in liquid solutions

A fully automated, high-throughput computational framework accurately predicts stable species in liquid solutions by computing the nuclear magnetic resonance chemical shifts. Data collected from the framework can provide fingerprints to guide the rational design of liquid solutions with optimal properties.

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Fig. 1: Schematic of the computational NMR framework.

© 2022, Atwi, R. et al.

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This is a summary of: Atwi, R. et al. An automated framework for high-throughput predictions of NMR chemical shifts within liquid solutions. Nat. Comput. Sci. https://doi.org/10.1038/s43588-022-00200-9 (2022).

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Towards accurate predictions of NMR chemical shifts in liquid solutions. Nat Comput Sci 2, 146–147 (2022). https://doi.org/10.1038/s43588-022-00204-5

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  • DOI: https://doi.org/10.1038/s43588-022-00204-5

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