NMR Relaxation Rates of Quadrupolar Aqueous Ions from Classical Molecular Dynamics Using Force-Field Specific Sternheimer Factors
Author:
Affiliation:
1. Sorbonne Université CNRS, Physico-Chimie des Électrolytes et Nanosystèmes Interfaciaux, F-75005 Paris, France
2. Universite de Lorraine, CNRS, LPCT, F-54000, Nancy, France
Funder
H2020 European Research Council
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00690
Reference64 articles.
1. Ionic quadrupolar relaxation in aqueous solution: dynamics of the hydration sphere
2. Quadrupolar NMR Relaxation from ab Initio Molecular Dynamics: Improved Sampling and Cluster Models versus Periodic Calculations
3. Quadrupolar 14N NMR Relaxation from Force-Field and Ab Initio Molecular Dynamics in Different Solvents
4. Quadrupolar NMR Relaxation of Aqueous 127I–, 131Xe, and 133Cs+: A First-Principles Approach from Dynamics to Properties
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