How to access structure and dynamics of solutions: The capabilities of computational methods (Special Topic Article)
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Bernd M. Rode
and Thomas S. Hofer
Abstract
The progress of computational chemistry in the treatment of liquid systems is outlined, and the combination of the statistical methods (Monte Carlo, MC, and molecular dynamics, MD) with quantum mechanics as the main foundation of this progress is emphasized. The difficulties of experimental studies of liquid systems without having obtained sophisticated theoretical models describing the structural entities and the dynamical behavior of these liquids demonstrate that chemistry research is in a transition phase, where theory and high-performance computing have not only become a valuable supplement, but an essential and almost indispensable component to secure a correct interpretation of measured data.
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Articles in the same Issue
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Articles in the same Issue
- How to access structure and dynamics of solutions: The capabilities of computational methods (Special Topic Article)
- XML-based IUPAC standard for experimental, predicted, and critically evaluated thermodynamic property data storage and capture (ThermoML) (IUPAC Recommendations 2006)
- JCAMP-DX for electron magnetic resonance (EMR) (IUPAC Recommendations 2006)
- Uncertainty estimation and figures of merit for multivariate calibration (IUPAC Technical Report)
- Guidelines for NMR measurements for determination of high and low pKa values (IUPAC Technical Report)
- Guidelines for terminology for microtechnology in clinical laboratories (IUPAC Technical Report)