Calculating the NMR Chemical Shielding of Large Molecules
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]
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