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CATEGORIES:Electronic Structure Discussion Group
SUMMARY:Combined first principles and experimental NMR of 
 paramagnetic materials - application to LiTi(x)Mn(
 2-x)O4 cathode material - Roberta Pigliapochi (Che
 mistry)
DTSTART;TZID=Europe/London:20170118T110000
DTEND;TZID=Europe/London:20170118T120000
UID:TALK70890AThttp://talks.cam.ac.uk
URL:http://talks.cam.ac.uk/talk/index/70890
DESCRIPTION:Nuclear Magnetic Resonance (NMR) spectroscopy is a
  powerful tool for studying properties of paramagn
 etic solids at the molecular level. However\, the 
 interpretation of paramagnetic NMR spectra is ofte
 n very challenging as a result of the interactions
  of unpaired electrons with the nuclear spins of i
 nterest. In this study we present a comprehensive 
 computational method to rationalise the NMR spectr
 a of the LiTi(x)Mn(2-x)O4 series from first princi
 ples\, enabling a detailed understanding of the el
 ectronic and structural properties of the system.
LOCATION:TCM Seminar Room\, Cavendish Laboratory
CONTACT:Joseph Nelson
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