Work

A Bayesian approach to NMR crystal structure determination

Year: 2019

Type: article

Abstract: C shifts to improve the accuracy of structure determinations. Finally, we extend the recently-developed ShiftML model to render it more efficient, accurate, and, most importantly, to evaluate the uncertainties in its predictions. By quantifying the confidence in structure determinations based on ShiftML predictions we further substantiate that it provides a valid replacement for first-principles calculations in NMR crystallography.

Source: Physical Chemistry Chemical Physics

DOI: 10.1039/c9cp04489b

Authors: Edgar A. Engel, Andrea Anelli, Albert Hofstetter, Federico Paruzzo, Lyndon Emsley, Michele Ceriotti

Institutions: Institut des Matériaux, École Polytechnique Fédérale de Lausanne

Language: English

Topic: Advanced NMR Techniques and Applications

Subfield: Spectroscopy

Field: Chemistry

Domain: Physical Sciences

Open Access status: green

Funders: Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung, H2020 European Research Council

Awards: Extending NMR crystallography to complex non-crystalline materials, G813359770