A Bayesian approach to NMR crystal structure determination.

@article{Engel2019ABA,
  title={A Bayesian approach to NMR crystal structure determination.},
  author={Edgar A. Engel and Andrea Anelli and Albert Hofstetter and Federico M. Paruzzo and Lyndon Emsley and M. Ceriotti},
  journal={Physical chemistry chemical physics : PCCP},
  year={2019}
}
Nuclear Magnetic Resonance (NMR) spectroscopy is particularly well suited to determine the structure of molecules and materials in powdered form. Structure determination usually proceeds by finding the best match between experimentally observed NMR chemical shifts and those of candidate structures. Chemical shifts for the candidate configurations have traditionally been computed by electronic-structure methods, and more recently predicted by machine learning. However, the reliability of the… 

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