Importance of Nuclear Quantum Effects for NMR Crystallography-Reference-Cited by-同舟云学术

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Importance of Nuclear Quantum Effects for NMR Crystallography

Published:2021-08-06 Issue:32 Volume:12 Page:7701-7707
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Engel Edgar A.¹,Kapil Venkat²^ORCID,Ceriotti Michele²^ORCID

Affiliation:

1. TCM Group, Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom

2. Laboratory of Computational Science and Modeling, Institut des Matériaux, École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland

Funder

Schweizerischer Nationalfonds zur FÃ¶rderung der Wissenschaftlichen Forschung

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.1c01987

Reference77 articles.

1. Solid-state NMR spectroscopy

2. Beyond periodicity: probing disorder in crystalline materials by solid-state nuclear magnetic resonance spectroscopy

3. Nuclear motion effects on the 13C, 19F and 1H shielding in methyl fluoride

4. Nuclear quantum effects in calculated NMR shieldings of ethylene; a Feynman path integral – ab initio study

5. Nuclear quantum effects in calculated NMR shieldings of benzene; a Feynman path integral study

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1. Effect of Dynamical Motion in ab Initio Calculations of Solid-State Nuclear Magnetic and Nuclear Quadrupole Resonance Spectra;Chemistry of Materials;2024-07-19

2. The interplay of density functional selection and crystal structure for accurate NMR chemical shift predictions;Faraday Discussions;2024

3. Quantum Effects of Hydrogen Nuclei on the Nuclear Magnetic Shielding Tensor of Ice I_h;The Journal of Physical Chemistry A;2023-09-21

4. Computation of CCSD(T)-Quality NMR Chemical Shifts via Δ-Machine Learning from DFT;Journal of Chemical Theory and Computation;2023-06-01

5. Do Models beyond Hybrid Density Functionals Increase the Agreement with Experiment for Predicted NMR Chemical Shifts or Electric Field Gradient Tensors in Organic Solids?;The Journal of Physical Chemistry A;2023-03-20

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