Skip navigation
Skip navigation

Calculating the NMR Chemical Shielding of Large Molecules

Reid, David


This thesis examines three approximations that significantly reduce the computational time of theoretical NMR shielding calculations for large molecules, whilst largely retaining the accuracy of the parent method: fragmentation, locally dense basis sets and composite methods. For fragmentation it is established that Level 4 fragments reliably reproduce full molecule shieldings, when hydrogen bonds are treated as single bonds, and long range through...[Show more]

CollectionsOpen Access Theses
Date published: 2017
Type: Thesis (PhD)


File Description SizeFormat Image
Reid Thesis 2017.pdf2.24 MBAdobe PDFThumbnail

Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  23 August 2018/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator