A Bayesian approach to NMR crystal structure determination-Reference-Cited by-同舟云学术

A Bayesian approach to NMR crystal structure determination

Published:2019 Issue:42 Volume:21 Page:23385-23400
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Engel Edgar A.¹²³⁴⁵,Anelli Andrea¹²³⁴⁵,Hofstetter Albert⁶⁷³⁴⁵,Paruzzo Federico⁶⁷³⁴⁵^ORCID,Emsley Lyndon⁶⁷³⁴⁵^ORCID,Ceriotti Michele¹²³⁴⁵^ORCID

Affiliation:

1. Laboratory of Computational Science and Modeling

2. Institut des Matériaux

3. École Polytechnique Fédérale de Lausanne

4. 1015 Lausanne

5. Switzerland

6. Laboratory of Magnetic Resonance

7. Institut des Sciences et Ingénierie Chimiques

Abstract

We introduce a Bayesian framework for quantifying the reliability of structure determinations for powdered samples on the basis of NMR experiments and chemical shift predictions (with uncertainties) for a pool of candidate structures.

Funder

H2020 European Research Council

Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP04489B

Reference94 articles.

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4. Establishing Accurate High-Resolution Crystal Structures in the Absence of Diffraction Data and Single Crystals—An NMR Approach

5. A General Protocol for Determining the Structures of Molecularly Ordered but Noncrystalline Silicate Frameworks

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