materialscloud:2019.0023/v2
Published October 22, 2019 | Version v2
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Chemical Shifts in Molecular Solids by Machine Learning Datasets

Creators

  • 1. Institut des Sciences et Génie Matériaux, Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland.
  • 2. Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland.

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Description

We present a database of energy and NMR chemical shifts DFT calculations of 4150 crystal organic solids. The structures contain only H/C/N/O/S atoms and were subject to all-atoms geometry optimisation. Calculations were carried out using Quantum Espresso and GIPAW.

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References

Journal reference (Paper in which the method used to make the CSD-2k and CSD-500 sets is described)
F.M. Paruzzo, A. Hofstetter, F. Musil, S. De, M. Ceriotti, L. Emsley, Nature communications 9(1), 4501 (2018), doi: 10.1038/s41467-018-06972-x

Journal reference (Paper in which the method used to make the CSD-3k+S546 and CSD-500+S104 sets is described)
A.E. Engel, A. Anelli, A. Hofstetter, F.M. Paruzzo, L. Emsley, M. Ceriotti, Phys. Chem. Chem. Phys., just accepted (2019), doi: 10.1039/C9CP04489B

Journal reference (Paper in which the method used to make the CSD-3k+S546 and CSD-500+S104 sets is described)
A.E. Engel, A. Anelli, A. Hofstetter, F.M. Paruzzo, L. Emsley, M. Ceriotti, Phys. Chem. Chem. Phys., just accepted (2019)

Journal reference (Paper for which the CSD-3k+S546 and CSD-500+S104 were created and first used)
A. Hofstetter, M. Balodis, F.M. Paruzzo, Widdifield, C.M., G. Stevanato, A.C. Pinon, P.J. Bygrave, G. Day, L. Emsley, J. Am. Chem. Soc XXX, XXX-XXX (2019), doi: 10.1021/jacs.9b03908