Unified Description of Proton NMR Relaxation in Water, Acetonitrile, and Methane from Molecular Dynamics Simulations in the Liquid, Supercritical, and Gas Phases
Author:
Affiliation:
1. Department of Chemistry, University at Buffalo State University of New York, Buffalo, New York14260-3000, United States
Funder
Division of Chemistry
National Science Foundation
Publisher
American Chemical Society (ACS)
Subject
Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.2c06411
Reference54 articles.
1. Quadrupolar NMR Spin Relaxation Calculated Using Ab Initio Molecular Dynamics: Group 1 and Group 17 Ions in Aqueous Solution
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. Proton NMR relaxation from molecular dynamics: intramolecular and intermolecular contributions in water and acetonitrile
5. Quadrupolar NMR Relaxation of Aqueous 127I–, 131Xe, and 133Cs+: A First-Principles Approach from Dynamics to Properties
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