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Effect of experiments on the density distribution in a molecular shield

Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
163 KB
Volume
28
Category
Article
ISSN
0042-207X

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๐Ÿ“œ SIMILAR VOLUMES

Effects of molecular association on the
Effects of molecular association on the NMR shielding constants in acetonitrile
โœ Karol Jackowski ๐Ÿ“‚ Article ๐Ÿ“… 1992 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 279 KB

Ab initio results for the shielding constants in acetonitrile were calculated for the isolated molecule, the antiparallel dimer and the antiparallel trimer. It was found that the association effects calculated at the SCF approximation could be successfully compared with experimental NMR gas-to-liqui

Solvent Effect on the NMR Chemical Shiel
Solvent Effect on the NMR Chemical Shieldings in Water Calculated by a Combination of Molecular Dynamics and Density Functional Theory
โœ Dr. Vladimir G. Malkin; Dr. Olga L. Malkina; Dr. Gerold Steinebrunner; Dr. Hansp ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 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