Accurate Determination of Nuclear Quadrupole Coupling Constants and other NMR Parameters in Liquids from the Combination of Molecular Dynamics Simulations and ab initio Calculations
Published in 2007
Debra J. Searles, Hanspeter Huber,
Hanspeter Huber
Institut für Physikalische Chemie der Universität Basel, Basel, Switzerland
Search for more papers by this authorDebra J. Searles, Hanspeter Huber,
Hanspeter Huber
Institut für Physikalische Chemie der Universität Basel, Basel, Switzerland
Search for more papers by this authorFirst published: 15 March 2007
Abstract
The sections in this article are
- 1 Introduction
- 2 Tools for Calculation of Properties of Fluids
- 3 Results
- 4 Conclusions
- 5 Acknowledgements
- 6 Biographical Sketches
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