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SUMMARY:TYC Highlight Seminar: Jonathan Yates\, University of Oxford
DESCRIPTION:Atomic Espionage: Understanding the structure of materials using Computational and Experimental NMRSolid-state NMR is a powerful experimental probe of atomic scale structure and dynamics. A series of developments in electronic structure methods over the past two decades has given material scientists the ability to predict solid-state NMR parameters using codes such as CASTEP\, QE and Wien2k. These are a valuable tool for the interpretation of experimental spectra. Indeed\, it has been said that it is now hard to publish experimental solid-state NMR results without an accompanying DFT calculation.In this talk I will highlight the key methodological advances behind the prediction of NMR parameters. I will also reflect back on how an experimental community came to so completely adopt electronic structure calculations. Finally I will highlight some very recent advances which aim to increase the range of applicability of these calculations. \n\n\n\n \n\n\n\n\n\n\n\n\n\n\nMeeting ID: 933 5117 9800 Passcode: TYCIGS
URL:https://thomasyoungcentre.org/event/tyc-highlight-seminar-jonathan-yates-university-of-oxford/
LOCATION:Online
CATEGORIES:Main event
ATTACH;FMTTYPE=image/jpeg:https://thomasyoungcentre.org/wp-content/uploads/2021/09/TYC_black_on_white_orig.jpg
ORGANIZER;CN="George Booth":MAILTO:george.booth@kcl.ac.uk
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