Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 18(17), p. 12222-12227, 2015
DOI: 10.1039/c5cp00722d
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Theoretical gas to liquid shift of 15N isotropic nuclear magnetic shielding in nitromethane using ab initio molecular dynamics and GIAO/GIPAW calculations
Journal article published in 2015 by
Iann C. Gerber 
,
Franck Jolibois
,
Franck Jolibois
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Abstract
Ab initio molecular dynamic simulations are combined with NMR calculation in order to compute the gas to liquid shift of 15N magnetic shielding in nitromethane.