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Quadrupolar NMR relaxation from ab-initio molecular dynamics: Improved sampling and cluster models vs. periodic calculations
Philips, Adam, Marchenko, Alex, Truflandier, Lionel Alexandre, Autschbach, JochenLanguage:
english
Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/acs.jctc.7b00584
Date:
July, 2017
File:
PDF, 2.61 MB
english, 2017