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Carbon and proton Overhauser DNP from MD simulations and ab initio calculations: TEMPOL in acetone

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Phys. Chem. Chem. Phys., 2015, Advance Article
DOI: 10.1039/C5CP04405G, Paper
Sami Emre Kucuk, Timur Biktagirov, Deniz Sezer
A multiscale computational analysis, containing an analytical, MD and QM regions, takes into account the contributions of dipolar and scalar interactions to the Overhauser effect in liquids.
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