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The Effect of Solvent Density Inhomogeneities on Solute Dynamics in Supercritical Fluids: A Theoretical Perspective

✍ Scribed by Tucker, Susan C.; Maddox, Michael W.


Book ID
127215921
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
203 KB
Volume
102
Category
Article
ISSN
0022-3654

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Solvent Effect on the NMR Chemical Shiel
✍ Dr. Vladimir G. Malkin; Dr. Olga L. Malkina; Dr. Gerold Steinebrunner; Dr. Hansp πŸ“‚ Article πŸ“… 1996 πŸ› John Wiley and Sons 🌐 English βš– 699 KB

The solvent effect on the NMR chemical shielding in liquid water is calculated from a combination of molecular dynamics simulations and quantum chemical calculations for protons and 1 7 0 . The simulations are performed with three different potentials, ab initio as well as empirical ones, to study t