Combined first principles and experimental NMR of paramagnetic materials - application to LiTi(x)Mn(2-x)O4 cathode material

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• Roberta Pigliapochi (Chemistry)
• Wednesday 18 January 2017, 11:00-12:00
• TCM Seminar Room, Cavendish Laboratory.

If you have a question about this talk, please contact Joseph Nelson.

Nuclear Magnetic Resonance (NMR) spectroscopy is a powerful tool for studying properties of paramagnetic solids at the molecular level. However, the interpretation of paramagnetic NMR spectra is often very challenging as a result of the interactions of unpaired electrons with the nuclear spins of interest. In this study we present a comprehensive computational method to rationalise the NMR spectra of the LiTi(x)Mn(2-x)O4 series from first principles, enabling a detailed understanding of the electronic and structural properties of the system.

This talk is part of the Electronic Structure Discussion Group series.

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