E. Elliott Burnell, Cornelis A. de Lange, Ronald Y. Dong, W. Leo Meerts, Adrian C. J. Weber
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Evolutionary algorithms and nuclear magnetic resonance of oriented molecules
In this article, we discuss the progress achieved with the use of evolutionary algorithms for the analysis of 1H Nuclear Magnetic Resonance spectra of solutes in orientationally ordered liquids. With these tools the analysis of extremely complex spectra that were hitherto impossible to solve has now become eminently feasible. We discuss applications to 2 molecules of special interest: (a) hexamethylbenzene, which is a text book example of steric hindrance between adjacent rotating methyl groups; and (b) cyclohexane which is the standard example of interconversion between various molecular conformations. New interesting physics is obtained in both cases.
期刊介绍：
Concepts in Magnetic Resonance Part A brings together clinicians, chemists, and physicists involved in the application of magnetic resonance techniques. The journal welcomes contributions predominantly from the fields of magnetic resonance imaging (MRI), nuclear magnetic resonance (NMR), and electron paramagnetic resonance (EPR), but also encourages submissions relating to less common magnetic resonance imaging and analytical methods.
Contributors come from academic, governmental, and clinical communities, to disseminate the latest important experimental results from medical, non-medical, and analytical magnetic resonance methods, as well as related computational and theoretical advances.
Subject areas include (but are by no means limited to):
-Fundamental advances in the understanding of magnetic resonance
-Experimental results from magnetic resonance imaging (including MRI and its specialized applications)
-Experimental results from magnetic resonance spectroscopy (including NMR, EPR, and their specialized applications)
-Computational and theoretical support and prediction for experimental results
-Focused reviews providing commentary and discussion on recent results and developments in topical areas of investigation
-Reviews of magnetic resonance approaches with a tutorial or educational approach
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