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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, Accepted Manuscript
DOI: 10.1039/C5CP04405G, Paper
Sami Emre Kucuk, Timur B Biktagirov, Deniz Sezer
A computational analysis of the Overhauser effect is reported for the proton, methyl carbon, and carbonyl carbon nuclei of liquid acetone doped with the nitroxide radical TEMPOL. A practical methodology...
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