A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2019; you can also visit the original URL.
The file type is application/pdf
.
Benchmark fragment-based 1H, 13C, 15N and 17O chemical shift predictions in molecular crystals
2016
Physical Chemistry, Chemical Physics - PCCP
The performance of fragment-based ab initio1H, 13C, 15N and 17O chemical shift predictions is assessed against experimental NMR chemical shift data in four benchmark sets of molecular crystals.
doi:10.1039/c6cp01831a
pmid:27431490
pmcid:PMC4991946
fatcat:xmpkukjt4fdillfdcax2c4iowa