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Irreversible behavior in small systems – Solvent effect and calculation of a chemical rate constant

✍ Scribed by J.P. Badiali


Book ID
116637563
Publisher
Elsevier
Year
2012
Tongue
English
Weight
258 KB
Volume
676
Category
Article
ISSN
1572-6657

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Solvent Effect on the NMR Chemical Shiel
✍ Dr. Vladimir G. Malkin; Dr. Olga L. Malkina; Dr. Gerold Steinebrunner; Dr. Hansp 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 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