Description
This copy of the Supplementary Material is subject to the same embargo as the post-print and will be available here from 13/12/19.
Content:
'The Supporting Information contains full simulation setup details; Cremer–Pople Mercator plots for all QM/MM and MM MD simulations; geometrical parameters for products, TS and inter-mediate and corresponding QM regions; B3LYP-D/6-31+G/MM results and analysis; SP calculations;MM MD analysis, NBO analysis, and details of crystallographic refinement and structural modelling.'
Content:
'The Supporting Information contains full simulation setup details; Cremer–Pople Mercator plots for all QM/MM and MM MD simulations; geometrical parameters for products, TS and inter-mediate and corresponding QM regions; B3LYP-D/6-31+G/MM results and analysis; SP calculations;MM MD analysis, NBO analysis, and details of crystallographic refinement and structural modelling.'
| Date made available | 14 Jan 2019 |
|---|---|
| Publisher | Wiley Online Library |